NP-MRD: Showing NP-Card for Indioside H (NP0036631)

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Record Information

Version

1.0

Created at

2021-06-20 19:45:12 UTC

Updated at

2021-06-30 00:08:23 UTC

NP-MRD ID

NP0036631

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Indioside H

Provided By

JEOL Database JEOL Logo

Description

Indioside H is found in Solanum violaceum. It was first documented in 2012 (Yen, C. -T., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202121453D          

113120  0  0  0  0            999 V2000
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    0.8794   -4.9280    8.9086 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.3997   -5.0918    7.8702 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.5675   -4.7716    6.4971 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3396   -4.2929    7.5968 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

113120  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306202121453D          

113120  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0036631

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@]2([H])C([H])([H])C3=C([H])C([H])([H])[C@@]4([H])[C@]5([H])C([H])([H])[C@]6([H])O[C@]7(OC([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C7([H])[H])[C@]([H])(C([H])([H])[H])[C@]6([H])[C@@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@]4([H])[C@@]3(C([H])([H])[H])C([H])([H])C2([H])[H])[C@]([H])(O[H])[C@@]([H])(O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]2([H])O[H])[C@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C39H62O12/c1-18-8-13-39(46-17-18)19(2)28-26(51-39)15-25-23-7-6-21-14-22(9-11-37(21,4)24(23)10-12-38(25,28)5)48-36-33(45)34(30(42)27(16-40)49-36)50-35-32(44)31(43)29(41)20(3)47-35/h6,18-20,22-36,40-45H,7-17H2,1-5H3/t18-,19+,20-,22-,23+,24-,25-,26-,27+,28-,29-,30+,31+,32+,33+,34-,35-,36+,37-,38-,39-/m0/s1

> <INCHI_KEY>
OJCPWEBMROBPTK-IRORNVHESA-N

> <FORMULA>
C39H62O12

> <MOLECULAR_WEIGHT>
722.913

> <EXACT_MASS>
722.424127436

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
113

> <JCHEM_AVERAGE_POLARIZABILITY>
81.66128846282453

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4R,5R,6S)-2-{[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(1'S,2S,2'S,4'S,5S,7'R,8'R,9'S,12'S,13'R,16'S)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan]-18'-eneoxy]oxan-4-yl]oxy}-6-methyloxane-3,4,5-triol

> <ALOGPS_LOGP>
2.40

> <JCHEM_LOGP>
2.4325441293333316

> <ALOGPS_LOGS>
-4.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.470336666619406

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.947383592901241

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810907668688484

> <JCHEM_POLAR_SURFACE_AREA>
176.76

> <JCHEM_REFRACTIVITY>
183.54880000000009

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.82e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4R,5R,6S)-2-{[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(1'S,2S,2'S,4'S,5S,7'R,8'R,9'S,12'S,13'R,16'S)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan]-18'-eneoxy]oxan-4-yl]oxy}-6-methyloxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

113120  0  0  0  0  0  0  0  0999 V2000
    1.6937   -4.4096   10.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3997   -5.0918    7.8702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8202   -4.4540    6.5969 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.3396   -4.2929    7.5968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0251   -3.0267    6.6509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7809   -2.6049    5.5148 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1953   -1.3400    4.8699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1032   -1.7235    3.3923 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2540   -0.8613    2.4533 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7474    0.5939    2.4573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2300    1.4041    1.3106 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3717    0.8927    0.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8899    1.8106   -0.8637 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4086    1.4086   -2.2637 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.5532    2.2210   -4.5300 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1877    1.1705   -5.2502 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6877    1.0718   -6.5951 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3432   -0.1535   -7.2411 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0726   -1.3123   -6.4474 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0033    2.3499   -7.3749 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4552    2.2821   -8.6948 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1257    5.8765   -7.3200 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0296    5.6343   -8.1262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0043    6.6849   -8.0615 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9645    6.4345   -6.9021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3747    8.0911   -7.9966 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1743    9.0566   -8.6922 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0105    8.0446   -8.6439 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5942    9.3593   -8.6593 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9216    7.0860   -7.8685 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.1412   -0.9739   -1.4434 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5716   -0.6136    0.0071 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0746   -0.9316    0.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3215   -1.4465    1.0121 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0655   -2.9785    0.9679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8541   -3.7787    2.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6669   -3.2091    3.4358 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8070   -3.3684    3.8722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7116   -3.7224    4.4656 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5612   -4.9547    5.3402 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0323   -6.2116    4.6703 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3729   -4.8863   11.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7583   -4.6257    9.9502 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5808   -3.3265   10.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0254   -6.0139    8.8331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9807   -5.2304    9.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7934   -3.6105    9.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3580   -6.1851    7.7883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4487   -4.8027    8.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2940   -3.1979    7.6345 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3830   -4.5617    7.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8133   -2.4365    5.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8635   -0.4842    5.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2218   -1.0736    5.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1345   -1.6799    3.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7851   -0.8577    2.8009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8434    0.6314    2.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4393    1.0734    3.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3584    2.4809    1.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5942    2.8521   -0.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9871    1.8244   -0.8386 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9606   -0.3332   -8.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3396   -1.0686   -5.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0896    2.4656   -7.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6569    3.5878   -6.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1726    6.0732   -6.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5915    6.6017   -8.9843 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3969    5.4310   -6.9767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4488    6.4830   -5.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2828    8.4473   -6.9631 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0814    7.7224   -9.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1180    9.9406   -8.9975 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7470    6.7621   -8.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7347    8.6881   -7.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9249    3.8247   -5.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4912    4.5521   -3.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8057   -0.2111   -2.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2988   -0.3720   -3.4904 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4234   -2.0071   -1.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9538   -0.9289   -1.5224 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3085   -1.9617   -0.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7149   -0.2933   -0.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3953   -0.7904    1.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3678   -1.3203    0.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3352   -3.3674   -0.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9981   -3.1965    1.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5439   -4.8296    1.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9158   -3.7613    1.7417 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0067   -2.9332    4.8534 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1096   -4.4167    3.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5043   -2.8764    3.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6809   -3.7822    3.9484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5888   -5.1984    5.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0832   -7.0599    5.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0038   -6.1246    4.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6401   -6.4618    3.7944 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
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 47 46  1  0
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 11 10  1  0
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 49 47  1  0
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 22 23  1  0
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  9  8  1  0
  5 50  1  0
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 32 34  1  0
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 34 36  1  0
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 36 28  1  0
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 17 18  1  0
 28 29  1  0
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 12 66  1  1
  5  6  1  6
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 32 33  1  0
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  5  8  1  0
 37 91  1  0
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 32 86  1  1
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 31 83  1  0
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 34 88  1  6
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 38 92  1  6
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 22 75  1  0
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  4 59  1  0
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  3 56  1  0
  3 57  1  0
 40 94  1  0
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 17 72  1  1
 16 70  1  0
 16 71  1  0
 41 96  1  0
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 14 69  1  0
 13 67  1  0
 13 68  1  0
 46104  1  0
 46105  1  0
 45102  1  0
 45103  1  0
 10 63  1  0
 10 64  1  0
  9 62  1  1
 50110  1  1
 43 98  1  0
 43 99  1  0
 43100  1  0
 48106  1  0
 48107  1  0
 48108  1  0
 51111  1  0
 51112  1  0
 51113  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       1.694  -4.410  10.089  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.879  -4.928   8.909  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.616  -4.674   9.113  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.400  -5.092   7.870  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.820  -4.454   6.597  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.568  -4.772   6.497  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.340  -4.293   7.597  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.025  -3.027   6.651  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.781  -2.605   5.515  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.195  -1.340   4.870  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.103  -1.724   3.392  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.254  -0.861   2.453  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.747   0.594   2.457  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.230   1.404   1.311  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.372   0.893   0.222  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.890   1.811  -0.864  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.409   1.409  -2.264  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.064   2.281  -3.193  0.00  0.00           O+0
HETATM   19  C   UNK     0       0.553   2.221  -4.530  0.00  0.00           C+0
HETATM   20  O   UNK     0       1.188   1.171  -5.250  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.688   1.072  -6.595  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.343  -0.154  -7.241  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.073  -1.312  -6.447  0.00  0.00           O+0
HETATM   24  C   UNK     0       1.003   2.350  -7.375  0.00  0.00           C+0
HETATM   25  O   UNK     0       0.455   2.282  -8.695  0.00  0.00           O+0
HETATM   26  C   UNK     0       0.437   3.585  -6.655  0.00  0.00           C+0
HETATM   27  O   UNK     0       0.971   4.724  -7.364  0.00  0.00           O+0
HETATM   28  C   UNK     0       0.126   5.877  -7.320  0.00  0.00           C+0
HETATM   29  O   UNK     0      -1.030   5.634  -8.126  0.00  0.00           O+0
HETATM   30  C   UNK     0      -2.004   6.685  -8.062  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.965   6.434  -6.902  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.375   8.091  -7.997  0.00  0.00           C+0
HETATM   33  O   UNK     0      -2.174   9.057  -8.692  0.00  0.00           O+0
HETATM   34  C   UNK     0       0.011   8.045  -8.644  0.00  0.00           C+0
HETATM   35  O   UNK     0       0.594   9.359  -8.659  0.00  0.00           O+0
HETATM   36  C   UNK     0       0.922   7.086  -7.869  0.00  0.00           C+0
HETATM   37  O   UNK     0       1.532   7.805  -6.777  0.00  0.00           O+0
HETATM   38  C   UNK     0       0.857   3.588  -5.179  0.00  0.00           C+0
HETATM   39  O   UNK     0       0.153   4.612  -4.454  0.00  0.00           O+0
HETATM   40  C   UNK     0       0.723  -0.066  -2.528  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.141  -0.974  -1.443  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.572  -0.614   0.007  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.075  -0.932   0.192  0.00  0.00           C+0
HETATM   44  C   UNK     0      -0.322  -1.446   1.012  0.00  0.00           C+0
HETATM   45  C   UNK     0      -0.066  -2.978   0.968  0.00  0.00           C+0
HETATM   46  C   UNK     0      -0.854  -3.779   2.020  0.00  0.00           C+0
HETATM   47  C   UNK     0      -0.667  -3.209   3.436  0.00  0.00           C+0
HETATM   48  C   UNK     0       0.807  -3.368   3.872  0.00  0.00           C+0
HETATM   49  C   UNK     0      -1.712  -3.722   4.466  0.00  0.00           C+0
HETATM   50  C   UNK     0      -1.561  -4.955   5.340  0.00  0.00           C+0
HETATM   51  C   UNK     0      -1.032  -6.212   4.670  0.00  0.00           C+0
HETATM   52  H   UNK     0       1.373  -4.886  11.021  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.758  -4.626   9.950  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.581  -3.326  10.206  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.025  -6.014   8.833  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.981  -5.230   9.984  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.793  -3.611   9.317  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.358  -6.185   7.788  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.449  -4.803   8.005  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.294  -3.198   7.635  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.383  -4.562   7.399  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.813  -2.437   5.843  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.863  -0.484   5.013  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.222  -1.074   5.295  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.135  -1.680   3.001  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.785  -0.858   2.801  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.843   0.631   2.428  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.439   1.073   3.394  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.358   2.481   1.404  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.594   2.852  -0.680  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.987   1.824  -0.839  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.675   1.577  -2.320  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.533   2.061  -4.495  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.395   0.891  -6.552  0.00  0.00           H+0
HETATM   75  H   UNK     0       2.432  -0.041  -7.289  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.961  -0.333  -8.250  0.00  0.00           H+0
HETATM   77  H   UNK     0       1.340  -1.069  -5.540  0.00  0.00           H+0
HETATM   78  H   UNK     0       2.090   2.466  -7.483  0.00  0.00           H+0
HETATM   79  H   UNK     0       0.510   3.192  -9.051  0.00  0.00           H+0
HETATM   80  H   UNK     0      -0.657   3.588  -6.745  0.00  0.00           H+0
HETATM   81  H   UNK     0      -0.173   6.073  -6.287  0.00  0.00           H+0
HETATM   82  H   UNK     0      -2.591   6.602  -8.984  0.00  0.00           H+0
HETATM   83  H   UNK     0      -3.778   7.167  -6.896  0.00  0.00           H+0
HETATM   84  H   UNK     0      -3.397   5.431  -6.977  0.00  0.00           H+0
HETATM   85  H   UNK     0      -2.449   6.483  -5.938  0.00  0.00           H+0
HETATM   86  H   UNK     0      -1.283   8.447  -6.963  0.00  0.00           H+0
HETATM   87  H   UNK     0      -3.030   9.118  -8.230  0.00  0.00           H+0
HETATM   88  H   UNK     0      -0.081   7.722  -9.688  0.00  0.00           H+0
HETATM   89  H   UNK     0      -0.118   9.941  -8.998  0.00  0.00           H+0
HETATM   90  H   UNK     0       1.747   6.762  -8.513  0.00  0.00           H+0
HETATM   91  H   UNK     0       1.735   8.688  -7.153  0.00  0.00           H+0
HETATM   92  H   UNK     0       1.925   3.825  -5.101  0.00  0.00           H+0
HETATM   93  H   UNK     0       0.491   4.552  -3.539  0.00  0.00           H+0
HETATM   94  H   UNK     0       1.806  -0.211  -2.620  0.00  0.00           H+0
HETATM   95  H   UNK     0       0.299  -0.372  -3.490  0.00  0.00           H+0
HETATM   96  H   UNK     0       0.423  -2.007  -1.679  0.00  0.00           H+0
HETATM   97  H   UNK     0      -0.954  -0.929  -1.522  0.00  0.00           H+0
HETATM   98  H   UNK     0       2.309  -1.962  -0.096  0.00  0.00           H+0
HETATM   99  H   UNK     0       2.715  -0.293  -0.426  0.00  0.00           H+0
HETATM  100  H   UNK     0       2.395  -0.790   1.229  0.00  0.00           H+0
HETATM  101  H   UNK     0      -1.368  -1.320   0.688  0.00  0.00           H+0
HETATM  102  H   UNK     0      -0.335  -3.367  -0.021  0.00  0.00           H+0
HETATM  103  H   UNK     0       0.998  -3.196   1.097  0.00  0.00           H+0
HETATM  104  H   UNK     0      -0.544  -4.830   1.986  0.00  0.00           H+0
HETATM  105  H   UNK     0      -1.916  -3.761   1.742  0.00  0.00           H+0
HETATM  106  H   UNK     0       1.007  -2.933   4.853  0.00  0.00           H+0
HETATM  107  H   UNK     0       1.110  -4.417   3.895  0.00  0.00           H+0
HETATM  108  H   UNK     0       1.504  -2.876   3.188  0.00  0.00           H+0
HETATM  109  H   UNK     0      -2.681  -3.782   3.948  0.00  0.00           H+0
HETATM  110  H   UNK     0      -2.589  -5.198   5.654  0.00  0.00           H+0
HETATM  111  H   UNK     0      -1.083  -7.060   5.361  0.00  0.00           H+0
HETATM  112  H   UNK     0       0.004  -6.125   4.342  0.00  0.00           H+0
HETATM  113  H   UNK     0      -1.640  -6.462   3.794  0.00  0.00           H+0
CONECT    1    2   52   53   54                                             
CONECT    2    7    3    1   55                                             
CONECT    3    2    4   56   57                                             
CONECT    4    3    5   58   59                                             
CONECT    5    4   50    6    8                                             
CONECT    6    5    7                                                       
CONECT    7    2    6   60   61                                             
CONECT    8    9    5                                                       
CONECT    9   10   49    8   62                                             
CONECT   10   11    9   63   64                                             
CONECT   11   12   47   10   65                                             
CONECT   12   13   44   11   66                                             
CONECT   13   14   12   67   68                                             
CONECT   14   15   13   69                                                  
CONECT   15   16   42   14                                                  
CONECT   16   17   15   70   71                                             
CONECT   17   40   16   18   72                                             
CONECT   18   17   19                                                       
CONECT   19   38   20   18   73                                             
CONECT   20   21   19                                                       
CONECT   21   24   20   22   74                                             
CONECT   22   23   21   75   76                                             
CONECT   23   22   77                                                       
CONECT   24   26   21   25   78                                             
CONECT   25   24   79                                                       
CONECT   26   38   24   27   80                                             
CONECT   27   28   26                                                       
CONECT   28   27   36   29   81                                             
CONECT   29   28   30                                                       
CONECT   30   32   29   31   82                                             
CONECT   31   30   83   84   85                                             
CONECT   32   30   34   33   86                                             
CONECT   33   32   87                                                       
CONECT   34   35   32   36   88                                             
CONECT   35   34   89                                                       
CONECT   36   34   28   37   90                                             
CONECT   37   36   91                                                       
CONECT   38   19   26   39   92                                             
CONECT   39   38   93                                                       
CONECT   40   17   41   94   95                                             
CONECT   41   40   42   96   97                                             
CONECT   42   41   15   44   43                                             
CONECT   43   42   98   99  100                                             
CONECT   44   42   12   45  101                                             
CONECT   45   44   46  102  103                                             
CONECT   46   47   45  104  105                                             
CONECT   47   46   11   49   48                                             
CONECT   48   47  106  107  108                                             
CONECT   49   47    9   50  109                                             
CONECT   50    5   49   51  110                                             
CONECT   51   50  111  112  113                                             
CONECT   52    1                                                            
CONECT   53    1                                                            
CONECT   54    1                                                            
CONECT   55    2                                                            
CONECT   56    3                                                            
CONECT   57    3                                                            
CONECT   58    4                                                            
CONECT   59    4                                                            
CONECT   60    7                                                            
CONECT   61    7                                                            
CONECT   62    9                                                            
CONECT   63   10                                                            
CONECT   64   10                                                            
CONECT   65   11                                                            
CONECT   66   12                                                            
CONECT   67   13                                                            
CONECT   68   13                                                            
CONECT   69   14                                                            
CONECT   70   16                                                            
CONECT   71   16                                                            
CONECT   72   17                                                            
CONECT   73   19                                                            
CONECT   74   21                                                            
CONECT   75   22                                                            
CONECT   76   22                                                            
CONECT   77   23                                                            
CONECT   78   24                                                            
CONECT   79   25                                                            
CONECT   80   26                                                            
CONECT   81   28                                                            
CONECT   82   30                                                            
CONECT   83   31                                                            
CONECT   84   31                                                            
CONECT   85   31                                                            
CONECT   86   32                                                            
CONECT   87   33                                                            
CONECT   88   34                                                            
CONECT   89   35                                                            
CONECT   90   36                                                            
CONECT   91   37                                                            
CONECT   92   38                                                            
CONECT   93   39                                                            
CONECT   94   40                                                            
CONECT   95   40                                                            
CONECT   96   41                                                            
CONECT   97   41                                                            
CONECT   98   43                                                            
CONECT   99   43                                                            
CONECT  100   43                                                            
CONECT  101   44                                                            
CONECT  102   45                                                            
CONECT  103   45                                                            
CONECT  104   46                                                            
CONECT  105   46                                                            
CONECT  106   48                                                            
CONECT  107   48                                                            
CONECT  108   48                                                            
CONECT  109   49                                                            
CONECT  110   50                                                            
CONECT  111   51                                                            
CONECT  112   51                                                            
CONECT  113   51                                                            
MASTER        0    0    0    0    0    0    0    0  113    0  240    0
END

RDKit          3D

113120  0  0  0  0  0  0  0  0999 V2000
    1.6937   -4.4096   10.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8794   -4.9280    8.9086 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₉H₆₂O₁₂

Average Mass

722.9130 Da

Monoisotopic Mass

722.42413 Da

IUPAC Name

(2S,3R,4R,5R,6S)-2-{[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(1'S,2S,2'S,4'S,5S,7'R,8'R,9'S,12'S,13'R,16'S)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan]-18'-eneoxy]oxan-4-yl]oxy}-6-methyloxane-3,4,5-triol

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@]2([H])C([H])([H])C3=C([H])C([H])([H])[C@@]4([H])[C@]5([H])C([H])([H])[C@]6([H])O[C@]7(OC([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C7([H])[H])[C@]([H])(C([H])([H])[H])[C@]6([H])[C@@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@]4([H])[C@@]3(C([H])([H])[H])C([H])([H])C2([H])[H])[C@]([H])(O[H])[C@@]([H])(O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]2([H])O[H])[C@]1([H])O[H]

InChI Identifier

InChI=1S/C39H62O12/c1-18-8-13-39(46-17-18)19(2)28-26(51-39)15-25-23-7-6-21-14-22(9-11-37(21,4)24(23)10-12-38(25,28)5)48-36-33(45)34(30(42)27(16-40)49-36)50-35-32(44)31(43)29(41)20(3)47-35/h6,18-20,22-36,40-45H,7-17H2,1-5H3/t18-,19+,20-,22-,23+,24-,25-,26-,27+,28-,29-,30+,31+,32+,33+,34-,35-,36+,37-,38-,39-/m0/s1

InChI Key

OJCPWEBMROBPTK-IRORNVHESA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Solanum violaceum	JEOL database	Yen, C. -T., et al, J. Nat. Prod. 75, 636 (2012)

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	2.4	ALOGPS
logP	2.43	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	11.95	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	176.76 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	183.55 m³·mol⁻¹	ChemAxon
Polarizability	81.66 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Yen, C. -T., et al. (2012). Yen, C. -T., et al, J. Nat. Prod. 75, 636 (2012). J. Nat. Prod..

Showing NP-Card for Indioside H (NP0036631)

MOL for NP0036631 (Indioside H)

3D MOL for NP0036631 (Indioside H)

3D SDF for NP0036631 (Indioside H)

3D-SDF for NP0036631 (Indioside H)

PDB for NP0036631 (Indioside H)

3D PDB for NP0036631 (Indioside H)

SMILES for NP0036631 (Indioside H)

INCHI for NP0036631 (Indioside H)

Structure for NP0036631 (Indioside H)

3D Structure for NP0036631 (Indioside H)