NP-MRD: Showing NP-Card for isopodophyllotoxin 7'-O-beta-D-glucopyranosyl-(1-6)-beta-D-glucopyranosid+ (NP0025720)

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Record Information

Version

1.0

Created at

2021-06-19 17:46:16 UTC

Updated at

2021-06-29 23:50:50 UTC

NP-MRD ID

NP0025720

Secondary Accession Numbers

None

Natural Product Identification

Common Name

isopodophyllotoxin 7'-O-beta-D-glucopyranosyl-(1-6)-beta-D-glucopyranosid+

Provided By

JEOL Database JEOL Logo

Description

isopodophyllotoxin 7'-O-beta-D-glucopyranosyl-(1-6)-beta-D-glucopyranosid+ is found in Sinopodophyllum emodi. It was first documented in 2001 (Zhao, C., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119463D          

 94100  0  0  0  0            999 V2000
    0.9527   -5.4139   -0.8690 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8834   -6.1128    0.3664 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2892   -5.4668    1.4202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0655   -4.1145    1.4317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6750   -3.5387    2.5632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0582   -2.0574    2.6025 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8745   -1.6019    1.3756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9897   -2.3736    0.9830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7232   -1.9701   -0.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4013   -0.8417   -0.8194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3371   -0.0430   -0.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5681   -0.3958    0.6631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4119    0.5113    1.0871 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8008    1.8824    0.9801 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0457    2.6600    0.1218 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1184    2.0792   -1.1701 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8697    2.8499   -2.1214 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8632    2.0717   -3.4454 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4849    1.9121   -3.9103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6898    0.6428   -4.5375 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6244   -0.3966   -3.5630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8084   -1.7019   -4.1421 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6562   -2.7239   -3.0104 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5421   -2.4448   -2.2763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1782   -1.8206   -4.8198 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3097   -3.0751   -5.4898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3649   -0.6862   -5.8296 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7069   -0.7317   -6.3406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0849    0.6692   -5.1844 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1805    1.6889   -6.1913 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2915    4.2616   -2.2823 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1254    5.0542   -3.1330 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2002    4.9375   -0.9133 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4381    6.2154   -1.0636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5805    4.0641    0.0616 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5785    4.6916    1.3537 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1161    0.2504    2.5496 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0977    0.9127    3.1422 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3550    0.1295    4.3164 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7669   -1.1063    4.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7505   -1.9584    5.0403 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2007   -1.2100    2.7803 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2374   -0.6307   -1.8712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1455   -1.7432   -1.7213 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8095   -2.6101   -0.6193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9129   -4.3417    3.6942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5536   -5.6914    3.7084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7491   -6.5431    4.7652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2072   -5.9754    5.9845 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0543   -6.2412    2.5686 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3694   -7.5834    2.5525 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6986   -7.7706    3.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6371   -4.5630   -0.7969 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3557   -6.1005   -1.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0424   -5.1038   -1.2028 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1196   -3.4892    0.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7185   -1.8920    3.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2734   -3.2776    1.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1180    0.8452   -1.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4620    0.2739    0.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0438    2.6995    0.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9111    2.9096   -1.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3324    1.0951   -3.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4344    2.5950   -4.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0857    0.5061   -5.3036 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0036   -1.8719   -4.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6015   -3.7463   -3.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4863   -2.6610   -2.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5176   -1.4766   -2.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9788   -1.7693   -4.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1248   -2.9971   -6.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7140   -0.8401   -6.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8206    0.1084   -6.8308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8548    0.8955   -4.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8791    2.5108   -5.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7063    4.2309   -2.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7753    5.9657   -3.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2030    5.1528   -0.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6292    6.5166   -0.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6301    4.0048   -0.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0918    4.0930    1.9322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9814    0.5509    3.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9790    0.8773    2.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9049    1.9498    3.4316 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0133   -1.5430    2.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1575   -1.3517   -1.5657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1341   -2.3312   -2.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3731   -3.8838    4.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5207   -5.2028    6.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2244   -5.5845    5.8779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2353   -6.7721    6.7341 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4308   -7.2597    2.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7992   -7.4357    4.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9171   -8.8423    3.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  1  0  0  0  0
 27 25  1  0  0  0  0
 27 29  1  0  0  0  0
 42  6  1  0  0  0  0
 42 40  1  0  0  0  0
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 39 38  1  0  0  0  0
 37 38  1  0  0  0  0
 37 13  1  0  0  0  0
 13 12  1  0  0  0  0
  5  4  1  0  0  0  0
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  4  3  2  0  0  0  0
  7 12  1  0  0  0  0
  3 50  1  0  0  0  0
 20 29  1  0  0  0  0
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 13 14  1  0  0  0  0
  7  8  2  0  0  0  0
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  4 56  1  0  0  0  0
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M  END

     RDKit          3D

 94100  0  0  0  0  0  0  0  0999 V2000
    0.9527   -5.4139   -0.8690 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8834   -6.1128    0.3664 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2892   -5.4668    1.4202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0655   -4.1145    1.4317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6750   -3.5387    2.5632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0582   -2.0574    2.6025 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8745   -1.6019    1.3756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9897   -2.3736    0.9830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7232   -1.9701   -0.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4013   -0.8417   -0.8194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3371   -0.0430   -0.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5681   -0.3958    0.6631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4119    0.5113    1.0871 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8008    1.8824    0.9801 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0457    2.6600    0.1218 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1184    2.0792   -1.1701 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8697    2.8499   -2.1214 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8632    2.0717   -3.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4849    1.9121   -3.9103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6898    0.6428   -4.5375 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6244   -0.3966   -3.5630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8084   -1.7019   -4.1421 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6562   -2.7239   -3.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5421   -2.4448   -2.2763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1782   -1.8206   -4.8198 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3097   -3.0751   -5.4898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3649   -0.6862   -5.8296 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7069   -0.7317   -6.3406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0849    0.6692   -5.1844 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1805    1.6889   -6.1913 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2915    4.2616   -2.2823 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1254    5.0542   -3.1330 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2002    4.9375   -0.9133 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4381    6.2154   -1.0636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5805    4.0641    0.0616 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5785    4.6916    1.3537 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1161    0.2504    2.5496 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0977    0.9127    3.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3550    0.1295    4.3164 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7669   -1.1063    4.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7505   -1.9584    5.0403 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2007   -1.2100    2.7803 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2374   -0.6307   -1.8712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1455   -1.7432   -1.7213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8095   -2.6101   -0.6193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9129   -4.3417    3.6942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5536   -5.6914    3.7084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7491   -6.5431    4.7652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2072   -5.9754    5.9845 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0543   -6.2412    2.5686 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306192119463D          

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 31 76  1  6  0  0  0
 15 61  1  1  0  0  0
 18 63  1  0  0  0  0
 18 64  1  0  0  0  0
 17 62  1  1  0  0  0
 35 80  1  6  0  0  0
 36 81  1  0  0  0  0
 33 78  1  1  0  0  0
 34 79  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0025720

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@]1([H])O[C@]([H])(OC([H])([H])[C@]2([H])O[C@]([H])(O[C@]3([H])C4=C([H])C5=C(OC([H])([H])O5)C([H])=C4[C@@]([H])(C4=C([H])C(OC([H])([H])[H])=C(OC([H])([H])[H])C(OC([H])([H])[H])=C4[H])[C@]4([H])C(=O)OC([H])([H])[C@@]34[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C34H42O18/c1-43-18-4-12(5-19(44-2)31(18)45-3)22-13-6-16-17(49-11-48-16)7-14(13)30(15-9-46-32(42)23(15)22)52-34-29(41)27(39)25(37)21(51-34)10-47-33-28(40)26(38)24(36)20(8-35)50-33/h4-7,15,20-30,33-41H,8-11H2,1-3H3/t15-,20+,21+,22-,23-,24+,25+,26-,27-,28+,29+,30-,33+,34-/m1/s1

> <INCHI_KEY>
XHMZLRFGDPKVBR-PJBDJCTISA-N

> <FORMULA>
C34H42O18

> <MOLECULAR_WEIGHT>
738.692

> <EXACT_MASS>
738.237114512

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
72.55951210374039

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(10R,11S,15S,16S)-16-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-({[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-10-(3,4,5-trimethoxyphenyl)-4,6,13-trioxatetracyclo[7.7.0.0^{3,7}.0^{11,15}]hexadeca-1,3(7),8-trien-12-one

> <ALOGPS_LOGP>
-0.17

> <JCHEM_LOGP>
-1.9188730219999992

> <ALOGPS_LOGS>
-2.58

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.43256852967231

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.910303401314131

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083422322401

> <JCHEM_POLAR_SURFACE_AREA>
250.97999999999993

> <JCHEM_REFRACTIVITY>
168.73160000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.95e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(10R,11S,15S,16S)-16-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-({[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-10-(3,4,5-trimethoxyphenyl)-4,6,13-trioxatetracyclo[7.7.0.0^{3,7}.0^{11,15}]hexadeca-1,3(7),8-trien-12-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 94100  0  0  0  0  0  0  0  0999 V2000
    0.9527   -5.4139   -0.8690 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8834   -6.1128    0.3664 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2892   -5.4668    1.4202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0655   -4.1145    1.4317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6750   -3.5387    2.5632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0582   -2.0574    2.6025 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8745   -1.6019    1.3756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9897   -2.3736    0.9830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7232   -1.9701   -0.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4013   -0.8417   -0.8194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3371   -0.0430   -0.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5681   -0.3958    0.6631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4119    0.5113    1.0871 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8008    1.8824    0.9801 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0457    2.6600    0.1218 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1184    2.0792   -1.1701 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8697    2.8499   -2.1214 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8632    2.0717   -3.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4849    1.9121   -3.9103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6898    0.6428   -4.5375 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6244   -0.3966   -3.5630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8084   -1.7019   -4.1421 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6562   -2.7239   -3.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5421   -2.4448   -2.2763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1782   -1.8206   -4.8198 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3097   -3.0751   -5.4898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3649   -0.6862   -5.8296 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7069   -0.7317   -6.3406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0849    0.6692   -5.1844 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1805    1.6889   -6.1913 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2915    4.2616   -2.2823 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1254    5.0542   -3.1330 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2002    4.9375   -0.9133 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4381    6.2154   -1.0636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5805    4.0641    0.0616 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5785    4.6916    1.3537 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1161    0.2504    2.5496 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0977    0.9127    3.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3550    0.1295    4.3164 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7505   -1.9584    5.0403 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2007   -1.2100    2.7803 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2374   -0.6307   -1.8712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1455   -1.7432   -1.7213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8095   -2.6101   -0.6193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9129   -4.3417    3.6942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5536   -5.6914    3.7084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7491   -6.5431    4.7652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2072   -5.9754    5.9845 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0543   -6.2412    2.5686 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3694   -7.5834    2.5525 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6986   -7.7706    3.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6371   -4.5630   -0.7969 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3557   -6.1005   -1.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0438    2.6995    0.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9111    2.9096   -1.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3324    1.0951   -3.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4344    2.5950   -4.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0857    0.5061   -5.3036 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0036   -1.8719   -4.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6015   -3.7463   -3.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4863   -2.6610   -2.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5176   -1.4766   -2.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9788   -1.7693   -4.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1248   -2.9971   -6.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7140   -0.8401   -6.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8206    0.1084   -6.8308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8548    0.8955   -4.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8791    2.5108   -5.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7063    4.2309   -2.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7753    5.9657   -3.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2030    5.1528   -0.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6292    6.5166   -0.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6301    4.0048   -0.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9790    0.8773    2.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9049    1.9498    3.4316 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0133   -1.5430    2.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1575   -1.3517   -1.5657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1341   -2.3312   -2.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3731   -3.8838    4.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5207   -5.2028    6.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2244   -5.5845    5.8779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2353   -6.7721    6.7341 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4308   -7.2597    2.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7992   -7.4357    4.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9171   -8.8423    3.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  1  0
 27 25  1  0
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 42  6  1  0
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 39 38  1  0
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 37 13  1  0
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  7  6  1  0
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  3 50  1  0
 20 29  1  0
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 20 21  1  0
 47 46  1  0
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  6  5  1  0
 21 22  1  0
 40 41  2  0
 22 25  1  0
 13 14  1  0
  7  8  2  0
  3  2  1  0
 12 11  2  0
 50 51  1  0
 11 10  1  0
 47 48  1  0
  9  8  1  0
 51 52  1  0
  9 10  2  0
  2  1  1  0
 48 49  1  0
 20 19  1  0
 29 30  1  0
 27 28  1  0
 10 43  1  0
 43 44  1  0
 44 45  1  0
 45  9  1  0
 37 42  1  0
 33 31  1  0
 33 35  1  0
 15 35  1  0
 15 16  1  0
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 15 14  1  0
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 22 23  1  0
 31 32  1  0
 17 18  1  0
 26 71  1  0
 25 70  1  1
 20 65  1  6
 23 67  1  0
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 29 74  1  1
 30 75  1  0
 27 72  1  6
 28 73  1  0
 24 69  1  0
 13 60  1  6
  6 57  1  1
 11 59  1  0
  8 58  1  0
 44 86  1  0
 44 87  1  0
 37 82  1  1
 42 85  1  6
 38 83  1  0
 38 84  1  0
  4 56  1  0
 46 88  1  0
 52 92  1  0
 52 93  1  0
 52 94  1  0
  1 53  1  0
  1 54  1  0
  1 55  1  0
 49 89  1  0
 49 90  1  0
 49 91  1  0
 32 77  1  0
 31 76  1  6
 15 61  1  1
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 17 62  1  1
 35 80  1  6
 36 81  1  0
 33 78  1  1
 34 79  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       0.953  -5.414  -0.869  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.883  -6.113   0.366  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.289  -5.467   1.420  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.066  -4.114   1.432  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.675  -3.539   2.563  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.058  -2.057   2.603  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.875  -1.602   1.376  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.990  -2.374   0.983  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.723  -1.970  -0.111  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.401  -0.842  -0.819  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.337  -0.043  -0.465  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.568  -0.396   0.663  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.412   0.511   1.087  0.00  0.00           C+0
HETATM   14  O   UNK     0      -0.801   1.882   0.980  0.00  0.00           O+0
HETATM   15  C   UNK     0       0.046   2.660   0.122  0.00  0.00           C+0
HETATM   16  O   UNK     0       0.118   2.079  -1.170  0.00  0.00           O+0
HETATM   17  C   UNK     0       0.870   2.850  -2.121  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.863   2.072  -3.445  0.00  0.00           C+0
HETATM   19  O   UNK     0      -0.485   1.912  -3.910  0.00  0.00           O+0
HETATM   20  C   UNK     0      -0.690   0.643  -4.537  0.00  0.00           C+0
HETATM   21  O   UNK     0      -0.624  -0.397  -3.563  0.00  0.00           O+0
HETATM   22  C   UNK     0      -0.808  -1.702  -4.142  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.656  -2.724  -3.010  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.542  -2.445  -2.276  0.00  0.00           O+0
HETATM   25  C   UNK     0      -2.178  -1.821  -4.820  0.00  0.00           C+0
HETATM   26  O   UNK     0      -2.310  -3.075  -5.490  0.00  0.00           O+0
HETATM   27  C   UNK     0      -2.365  -0.686  -5.830  0.00  0.00           C+0
HETATM   28  O   UNK     0      -3.707  -0.732  -6.341  0.00  0.00           O+0
HETATM   29  C   UNK     0      -2.085   0.669  -5.184  0.00  0.00           C+0
HETATM   30  O   UNK     0      -2.180   1.689  -6.191  0.00  0.00           O+0
HETATM   31  C   UNK     0       0.292   4.262  -2.282  0.00  0.00           C+0
HETATM   32  O   UNK     0       1.125   5.054  -3.133  0.00  0.00           O+0
HETATM   33  C   UNK     0       0.200   4.938  -0.913  0.00  0.00           C+0
HETATM   34  O   UNK     0      -0.438   6.215  -1.064  0.00  0.00           O+0
HETATM   35  C   UNK     0      -0.581   4.064   0.062  0.00  0.00           C+0
HETATM   36  O   UNK     0      -0.579   4.692   1.354  0.00  0.00           O+0
HETATM   37  C   UNK     0      -0.116   0.250   2.550  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.098   0.913   3.142  0.00  0.00           C+0
HETATM   39  O   UNK     0       1.355   0.130   4.316  0.00  0.00           O+0
HETATM   40  C   UNK     0       0.767  -1.106   4.171  0.00  0.00           C+0
HETATM   41  O   UNK     0       0.751  -1.958   5.040  0.00  0.00           O+0
HETATM   42  C   UNK     0       0.201  -1.210   2.780  0.00  0.00           C+0
HETATM   43  O   UNK     0      -4.237  -0.631  -1.871  0.00  0.00           O+0
HETATM   44  C   UNK     0      -5.146  -1.743  -1.721  0.00  0.00           C+0
HETATM   45  O   UNK     0      -4.809  -2.610  -0.619  0.00  0.00           O+0
HETATM   46  C   UNK     0      -0.913  -4.342   3.694  0.00  0.00           C+0
HETATM   47  C   UNK     0      -0.554  -5.691   3.708  0.00  0.00           C+0
HETATM   48  O   UNK     0      -0.749  -6.543   4.765  0.00  0.00           O+0
HETATM   49  C   UNK     0      -1.207  -5.975   5.984  0.00  0.00           C+0
HETATM   50  C   UNK     0       0.054  -6.241   2.569  0.00  0.00           C+0
HETATM   51  O   UNK     0       0.369  -7.583   2.553  0.00  0.00           O+0
HETATM   52  C   UNK     0       1.699  -7.771   3.035  0.00  0.00           C+0
HETATM   53  H   UNK     0       1.637  -4.563  -0.797  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.356  -6.101  -1.620  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.042  -5.104  -1.203  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.120  -3.489   0.563  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.718  -1.892   3.467  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.273  -3.278   1.515  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.118   0.845  -1.048  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.462   0.274   0.466  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.044   2.700   0.576  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.911   2.910  -1.778  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.332   1.095  -3.274  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.434   2.595  -4.219  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.086   0.506  -5.304  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.004  -1.872  -4.861  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.602  -3.746  -3.395  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.486  -2.661  -2.302  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.518  -1.477  -2.137  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.979  -1.769  -4.073  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.125  -2.997  -6.027  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.714  -0.840  -6.700  0.00  0.00           H+0
HETATM   73  H   UNK     0      -3.821   0.108  -6.831  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.855   0.896  -4.436  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.879   2.511  -5.754  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.706   4.231  -2.737  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.775   5.966  -3.054  0.00  0.00           H+0
HETATM   78  H   UNK     0       1.203   5.153  -0.524  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.629   6.517  -0.152  0.00  0.00           H+0
HETATM   80  H   UNK     0      -1.630   4.005  -0.253  0.00  0.00           H+0
HETATM   81  H   UNK     0      -1.092   4.093   1.932  0.00  0.00           H+0
HETATM   82  H   UNK     0      -0.981   0.551   3.164  0.00  0.00           H+0
HETATM   83  H   UNK     0       1.979   0.877   2.493  0.00  0.00           H+0
HETATM   84  H   UNK     0       0.905   1.950   3.432  0.00  0.00           H+0
HETATM   85  H   UNK     0       1.013  -1.543   2.119  0.00  0.00           H+0
HETATM   86  H   UNK     0      -6.157  -1.352  -1.566  0.00  0.00           H+0
HETATM   87  H   UNK     0      -5.134  -2.331  -2.646  0.00  0.00           H+0
HETATM   88  H   UNK     0      -1.373  -3.884   4.565  0.00  0.00           H+0
HETATM   89  H   UNK     0      -0.521  -5.203   6.347  0.00  0.00           H+0
HETATM   90  H   UNK     0      -2.224  -5.585   5.878  0.00  0.00           H+0
HETATM   91  H   UNK     0      -1.235  -6.772   6.734  0.00  0.00           H+0
HETATM   92  H   UNK     0       2.431  -7.260   2.400  0.00  0.00           H+0
HETATM   93  H   UNK     0       1.799  -7.436   4.073  0.00  0.00           H+0
HETATM   94  H   UNK     0       1.917  -8.842   3.005  0.00  0.00           H+0
CONECT    1    2   53   54   55                                             
CONECT    2    3    1                                                       
CONECT    3    4   50    2                                                  
CONECT    4    5    3   56                                                  
CONECT    5    4   46    6                                                  
CONECT    6   42    7    5   57                                             
CONECT    7    6   12    8                                                  
CONECT    8    7    9   58                                                  
CONECT    9    8   10   45                                                  
CONECT   10   11    9   43                                                  
CONECT   11   12   10   59                                                  
CONECT   12   13    7   11                                                  
CONECT   13   37   12   14   60                                             
CONECT   14   13   15                                                       
CONECT   15   35   16   14   61                                             
CONECT   16   15   17                                                       
CONECT   17   16   31   18   62                                             
CONECT   18   19   17   63   64                                             
CONECT   19   20   18                                                       
CONECT   20   29   21   19   65                                             
CONECT   21   20   22                                                       
CONECT   22   21   25   23   66                                             
CONECT   23   24   22   67   68                                             
CONECT   24   23   69                                                       
CONECT   25   27   22   26   70                                             
CONECT   26   25   71                                                       
CONECT   27   25   29   28   72                                             
CONECT   28   27   73                                                       
CONECT   29   27   20   30   74                                             
CONECT   30   29   75                                                       
CONECT   31   33   17   32   76                                             
CONECT   32   31   77                                                       
CONECT   33   31   35   34   78                                             
CONECT   34   33   79                                                       
CONECT   35   33   15   36   80                                             
CONECT   36   35   81                                                       
CONECT   37   38   13   42   82                                             
CONECT   38   39   37   83   84                                             
CONECT   39   40   38                                                       
CONECT   40   42   39   41                                                  
CONECT   41   40                                                            
CONECT   42    6   40   37   85                                             
CONECT   43   10   44                                                       
CONECT   44   43   45   86   87                                             
CONECT   45   44    9                                                       
CONECT   46   47    5   88                                                  
CONECT   47   50   46   48                                                  
CONECT   48   47   49                                                       
CONECT   49   48   89   90   91                                             
CONECT   50    3   47   51                                                  
CONECT   51   50   52                                                       
CONECT   52   51   92   93   94                                             
CONECT   53    1                                                            
CONECT   54    1                                                            
CONECT   55    1                                                            
CONECT   56    4                                                            
CONECT   57    6                                                            
CONECT   58    8                                                            
CONECT   59   11                                                            
CONECT   60   13                                                            
CONECT   61   15                                                            
CONECT   62   17                                                            
CONECT   63   18                                                            
CONECT   64   18                                                            
CONECT   65   20                                                            
CONECT   66   22                                                            
CONECT   67   23                                                            
CONECT   68   23                                                            
CONECT   69   24                                                            
CONECT   70   25                                                            
CONECT   71   26                                                            
CONECT   72   27                                                            
CONECT   73   28                                                            
CONECT   74   29                                                            
CONECT   75   30                                                            
CONECT   76   31                                                            
CONECT   77   32                                                            
CONECT   78   33                                                            
CONECT   79   34                                                            
CONECT   80   35                                                            
CONECT   81   36                                                            
CONECT   82   37                                                            
CONECT   83   38                                                            
CONECT   84   38                                                            
CONECT   85   42                                                            
CONECT   86   44                                                            
CONECT   87   44                                                            
CONECT   88   46                                                            
CONECT   89   49                                                            
CONECT   90   49                                                            
CONECT   91   49                                                            
CONECT   92   52                                                            
CONECT   93   52                                                            
CONECT   94   52                                                            
MASTER        0    0    0    0    0    0    0    0   94    0  200    0
END

RDKit          3D

94100  0  0  0  0  0  0  0  0999 V2000
    0.9527   -5.4139   -0.8690 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8834   -6.1128    0.3664 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2892   -5.4668    1.4202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0655   -4.1145    1.4317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6750   -3.5387    2.5632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0582   -2.0574    2.6025 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8745   -1.6019    1.3756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9897   -2.3736    0.9830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7232   -1.9701   -0.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4013   -0.8417   -0.8194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3371   -0.0430   -0.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5681   -0.3958    0.6631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4119    0.5113    1.0871 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8008    1.8824    0.9801 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0457    2.6600    0.1218 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1184    2.0792   -1.1701 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8697    2.8499   -2.1214 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8632    2.0717   -3.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4849    1.9121   -3.9103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6898    0.6428   -4.5375 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6244   -0.3966   -3.5630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8084   -1.7019   -4.1421 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6562   -2.7239   -3.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5421   -2.4448   -2.2763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1782   -1.8206   -4.8198 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3097   -3.0751   -5.4898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3649   -0.6862   -5.8296 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7069   -0.7317   -6.3406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0849    0.6692   -5.1844 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1805    1.6889   -6.1913 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2915    4.2616   -2.2823 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1254    5.0542   -3.1330 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2002    4.9375   -0.9133 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4381    6.2154   -1.0636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5805    4.0641    0.0616 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5785    4.6916    1.3537 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1161    0.2504    2.5496 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0977    0.9127    3.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3550    0.1295    4.3164 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7669   -1.1063    4.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7505   -1.9584    5.0403 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2007   -1.2100    2.7803 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2374   -0.6307   -1.8712 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8095   -2.6101   -0.6193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9129   -4.3417    3.6942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5536   -5.6914    3.7084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7491   -6.5431    4.7652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2072   -5.9754    5.9845 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0543   -6.2412    2.5686 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3694   -7.5834    2.5525 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6986   -7.7706    3.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6371   -4.5630   -0.7969 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3557   -6.1005   -1.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7185   -1.8920    3.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1180    0.8452   -1.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4620    0.2739    0.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0438    2.6995    0.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9111    2.9096   -1.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3324    1.0951   -3.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4344    2.5950   -4.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0857    0.5061   -5.3036 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0036   -1.8719   -4.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6015   -3.7463   -3.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5176   -1.4766   -2.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9788   -1.7693   -4.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7753    5.9657   -3.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9790    0.8773    2.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9049    1.9498    3.4316 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0133   -1.5430    2.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1575   -1.3517   -1.5657 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9171   -8.8423    3.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  1  0
 27 25  1  0
 27 29  1  0
 42  6  1  0
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 39 38  1  0
 37 38  1  0
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 21 22  1  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₄₂O₁₈

Average Mass

738.6920 Da

Monoisotopic Mass

738.23711 Da

IUPAC Name

(10R,11S,15S,16S)-16-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-({[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-10-(3,4,5-trimethoxyphenyl)-4,6,13-trioxatetracyclo[7.7.0.0^{3,7}.0^{11,15}]hexadeca-1,3(7),8-trien-12-one

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])[C@]1([H])O[C@]([H])(OC([H])([H])[C@]2([H])O[C@]([H])(O[C@]3([H])C4=C([H])C5=C(OC([H])([H])O5)C([H])=C4[C@@]([H])(C4=C([H])C(OC([H])([H])[H])=C(OC([H])([H])[H])C(OC([H])([H])[H])=C4[H])[C@]4([H])C(=O)OC([H])([H])[C@@]34[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H]

InChI Identifier

InChI=1S/C34H42O18/c1-43-18-4-12(5-19(44-2)31(18)45-3)22-13-6-16-17(49-11-48-16)7-14(13)30(15-9-46-32(42)23(15)22)52-34-29(41)27(39)25(37)21(51-34)10-47-33-28(40)26(38)24(36)20(8-35)50-33/h4-7,15,20-30,33-41H,8-11H2,1-3H3/t15-,20+,21+,22-,23-,24+,25+,26-,27-,28+,29+,30-,33+,34-/m1/s1

InChI Key

XHMZLRFGDPKVBR-PJBDJCTISA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Sinopodophyllum emodi	JEOL database	Zhao, C., et al, Chem. Pharm. Bull. 49, 773 (2001)

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-0.17	ALOGPS
logP	-1.9	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	11.91	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	250.98 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	168.73 m³·mol⁻¹	ChemAxon
Polarizability	72.56 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Zhao, C., et al. (2001). Zhao, C., et al, Chem. Pharm. Bull. 49, 773 (2001). Chem. Pharm. Bull..

Showing NP-Card for isopodophyllotoxin 7'-O-beta-D-glucopyranosyl-(1-6)-beta-D-glucopyranosid+ (NP0025720)

MOL for NP0025720 (isopodophyllotoxin 7'-O-beta-D-glucopyranosyl-(1-6)-beta-D-glucopyranosid+)

3D MOL for NP0025720 (isopodophyllotoxin 7'-O-beta-D-glucopyranosyl-(1-6)-beta-D-glucopyranosid+)

3D SDF for NP0025720 (isopodophyllotoxin 7'-O-beta-D-glucopyranosyl-(1-6)-beta-D-glucopyranosid+)

3D-SDF for NP0025720 (isopodophyllotoxin 7'-O-beta-D-glucopyranosyl-(1-6)-beta-D-glucopyranosid+)

PDB for NP0025720 (isopodophyllotoxin 7'-O-beta-D-glucopyranosyl-(1-6)-beta-D-glucopyranosid+)

3D PDB for NP0025720 (isopodophyllotoxin 7'-O-beta-D-glucopyranosyl-(1-6)-beta-D-glucopyranosid+)

SMILES for NP0025720 (isopodophyllotoxin 7'-O-beta-D-glucopyranosyl-(1-6)-beta-D-glucopyranosid+)

INCHI for NP0025720 (isopodophyllotoxin 7'-O-beta-D-glucopyranosyl-(1-6)-beta-D-glucopyranosid+)

Structure for NP0025720 (isopodophyllotoxin 7'-O-beta-D-glucopyranosyl-(1-6)-beta-D-glucopyranosid+)

3D Structure for NP0025720 (isopodophyllotoxin 7'-O-beta-D-glucopyranosyl-(1-6)-beta-D-glucopyranosid+)