NP-MRD: Showing NP-Card for Arisugacin D (NP0003202)

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Record Information

Version

1.0

Created at

2020-12-09 00:31:50 UTC

Updated at

2021-07-15 16:45:47 UTC

NP-MRD ID

NP0003202

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Arisugacin D

Provided By

NPAtlas

Description

Arisugacin D is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Arisugacin D is found in Penicillium. It was first documented in 2000 (PMID: 10724008). Based on a literature review very few articles have been published on arisugacin D (PMID: 34380192) (PMID: 34380191) (PMID: 34380190) (PMID: 34380189).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242117463D          

 73 77  0  0  0  0            999 V2000
   10.7950   -1.6933   -0.7303 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8070   -1.7043    0.2791 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0282   -0.8705   -1.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8264   -0.5433   -0.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4460   -0.1449   -0.4137 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4978   -0.1632    0.5868 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1723    0.2311    0.3828 C   0  0  0  0  0  0  0  0  0  0  0  0
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 37 73  1  0  0  0  0
M  END

     RDKit          3D

 73 77  0  0  0  0  0  0  0  0999 V2000
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 29 17  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  4 41  1  0
  5 42  1  0
  8 43  1  0
 14 44  1  0
 14 45  1  0
 16 46  1  0
 18 47  1  0
 18 48  1  0
 18 49  1  0
 19 50  1  0
 19 51  1  0
 20 52  1  0
 20 53  1  0
 21 54  1  1
 24 55  1  0
 24 56  1  0
 24 57  1  0
 27 58  1  0
 27 59  1  0
 27 60  1  0
 28 61  1  0
 28 62  1  0
 28 63  1  0
 30 64  1  0
 31 65  1  0
 31 66  1  0
 32 67  1  0
 32 68  1  0
 34 69  1  0
 34 70  1  0
 34 71  1  0
 36 72  1  0
 37 73  1  0
M  END


  Mrv1652306242117463D          

 73 77  0  0  0  0            999 V2000
   10.7950   -1.6933   -0.7303 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8070   -1.7043    0.2791 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4941   -1.3100    0.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0282   -0.8705   -1.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7106   -0.4960   -1.2941 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8264   -0.5433   -0.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4460   -0.1449   -0.4137 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4978   -0.1632    0.5868 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1723    0.2311    0.3828 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8086    0.6545   -0.8765 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7912    0.6524   -1.8329 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5208    1.0332   -3.0209 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0141    0.2786   -1.6063 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4151    1.0853   -1.1528 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4548    0.4362   -0.1190 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2586   -0.9605   -0.2689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9423    0.6463   -0.3832 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2900    2.0881   -0.5712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2350   -0.0864   -1.6699 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6448   -0.4467   -1.8932 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6068    0.1288   -0.8925 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8886   -0.4286   -0.9791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0525    0.2493   -1.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3866   -0.4077   -1.2865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9588    1.4930   -1.3496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1385   -0.1905    0.5356 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0056    0.6156    1.4683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5812   -1.6489    0.7566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6827   -0.0389    0.7235 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1176   -1.3401    0.7785 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3352    0.5641    2.0874 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8902    0.2035    2.3370 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0244    0.7778    1.2497 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1492    2.2439    1.5280 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2756    0.1845    1.4413 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2912   -0.9799    0.9619 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6265   -1.3666    1.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8206   -0.7254   -1.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5316   -2.5238   -1.4337 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7680   -1.9215   -0.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7434   -0.8389   -1.9795 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3682   -0.1569   -2.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7673   -0.4900    1.5691 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4083    2.1709   -1.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1829    0.7438   -2.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5231   -1.1691   -0.8051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6557    2.3039   -1.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0418    2.4820    0.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4006    2.7751   -0.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8375    0.5781   -2.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5632   -0.9935   -1.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9575   -0.0913   -2.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7454   -1.5686   -1.8154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7198    1.2222   -1.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9669    0.0831   -2.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3178   -1.4866   -1.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9461   -0.2359   -0.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9408    1.6900    1.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0686    0.3358    1.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8945    0.3709    2.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4893   -1.8545    1.8486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0341   -2.3440    0.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6849   -1.6339    0.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4712   -1.8534    1.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9255   -0.0453    2.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5460    1.6288    2.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8206   -0.9044    2.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5537    0.6116    3.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8035    2.3064    2.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8101    2.7360    1.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6733    2.8019    0.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6724   -1.0471    1.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9536   -1.7023    2.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  0  0  0  0
  6 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37  3  1  0  0  0  0
 13  7  1  0  0  0  0
 33 15  1  0  0  0  0
 35  9  1  0  0  0  0
 29 17  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  4 41  1  0  0  0  0
  5 42  1  0  0  0  0
  8 43  1  0  0  0  0
 14 44  1  0  0  0  0
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 16 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
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 19 50  1  0  0  0  0
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 20 52  1  0  0  0  0
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 21 54  1  1  0  0  0
 24 55  1  0  0  0  0
 24 56  1  0  0  0  0
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 27 58  1  0  0  0  0
 27 59  1  0  0  0  0
 27 60  1  0  0  0  0
 28 61  1  0  0  0  0
 28 62  1  0  0  0  0
 28 63  1  0  0  0  0
 30 64  1  0  0  0  0
 31 65  1  0  0  0  0
 31 66  1  0  0  0  0
 32 67  1  0  0  0  0
 32 68  1  0  0  0  0
 34 69  1  0  0  0  0
 34 70  1  0  0  0  0
 34 71  1  0  0  0  0
 36 72  1  0  0  0  0
 37 73  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0003202

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]12C([H])([H])C3=C(O[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]1(O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])C([H])([H])C([H])([H])[C@]21C([H])([H])[H])C([H])=C(OC3=O)C1=C([H])C([H])=C(OC([H])([H])[H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C29H36O8/c1-17(30)35-23-11-12-26(4)28(32,25(23,2)3)14-13-27(5)29(26,33)16-20-22(37-27)15-21(36-24(20)31)18-7-9-19(34-6)10-8-18/h7-10,15,23,32-33H,11-14,16H2,1-6H3/t23-,26+,27-,28-,29+/m1/s1

> <INCHI_KEY>
LHKWCVMCNOROFZ-MCPFUKIPSA-N

> <FORMULA>
C29H36O8

> <MOLECULAR_WEIGHT>
512.599

> <EXACT_MASS>
512.241018119

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
56.42159710719049

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5aR,7aR,9R,11aS,11bS)-7a,11b-dihydroxy-3-(4-methoxyphenyl)-5a,8,8,11a-tetramethyl-1-oxo-1,5a,6,7,7a,8,9,10,11,11a,11b,12-dodecahydro-2,5-dioxatetraphen-9-yl acetate

> <ALOGPS_LOGP>
3.54

> <JCHEM_LOGP>
2.7001919703333312

> <ALOGPS_LOGS>
-5.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.050584010703684

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.080525500355087

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2880550641865245

> <JCHEM_POLAR_SURFACE_AREA>
111.52000000000001

> <JCHEM_REFRACTIVITY>
136.29719999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.22e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5aR,7aR,9R,11aS,11bS)-7a,11b-dihydroxy-3-(4-methoxyphenyl)-5a,8,8,11a-tetramethyl-1-oxo-6,7,9,10,11,12-hexahydro-2,5-dioxatetraphen-9-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 73 77  0  0  0  0  0  0  0  0999 V2000
   10.7950   -1.6933   -0.7303 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8070   -1.7043    0.2791 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4941   -1.3100    0.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0282   -0.8705   -1.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7106   -0.4960   -1.2941 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8264   -0.5433   -0.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4460   -0.1449   -0.4137 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4978   -0.1632    0.5868 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1723    0.2311    0.3828 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8086    0.6545   -0.8765 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7912    0.6524   -1.8329 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5208    1.0332   -3.0209 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0141    0.2786   -1.6063 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4151    1.0853   -1.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4548    0.4362   -0.1190 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2586   -0.9605   -0.2689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9423    0.6463   -0.3832 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2900    2.0881   -0.5712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2350   -0.0864   -1.6699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6448   -0.4467   -1.8932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6068    0.1288   -0.8925 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8886   -0.4286   -0.9791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0525    0.2493   -1.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3866   -0.4077   -1.2865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9588    1.4930   -1.3496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1385   -0.1905    0.5356 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0056    0.6156    1.4683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5812   -1.6489    0.7566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6827   -0.0389    0.7235 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1176   -1.3401    0.7785 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3352    0.5641    2.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8902    0.2035    2.3370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0244    0.7778    1.2497 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1492    2.2439    1.5280 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2756    0.1845    1.4413 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2912   -0.9799    0.9619 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6265   -1.3666    1.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8206   -0.7254   -1.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5316   -2.5238   -1.4337 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7680   -1.9215   -0.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7434   -0.8389   -1.9795 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3682   -0.1569   -2.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7673   -0.4900    1.5691 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4083    2.1709   -1.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1829    0.7438   -2.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5231   -1.1691   -0.8051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6557    2.3039   -1.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0418    2.4820    0.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4006    2.7751   -0.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8375    0.5781   -2.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5632   -0.9935   -1.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9575   -0.0913   -2.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7454   -1.5686   -1.8154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7198    1.2222   -1.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9669    0.0831   -2.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3178   -1.4866   -1.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9461   -0.2359   -0.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9408    1.6900    1.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0686    0.3358    1.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8945    0.3709    2.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4893   -1.8545    1.8486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0341   -2.3440    0.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6849   -1.6339    0.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4712   -1.8534    1.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9255   -0.0453    2.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5460    1.6288    2.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8206   -0.9044    2.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5537    0.6116    3.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8035    2.3064    2.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8101    2.7360    1.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6733    2.8019    0.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6724   -1.0471    1.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9536   -1.7023    2.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
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  6  7  1  0
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  9 10  2  0
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 22 23  1  0
 23 24  1  0
 23 25  2  0
 21 26  1  0
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 29 30  1  1
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  6
 33 35  1  0
  6 36  1  0
 36 37  2  0
 37  3  1  0
 13  7  1  0
 33 15  1  0
 35  9  1  0
 29 17  1  0
  1 38  1  0
  1 39  1  0
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 34 71  1  0
 36 72  1  0
 37 73  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0      10.795  -1.693  -0.730  0.00  0.00           C+0
HETATM    2  O   UNK     0       9.807  -1.704   0.279  0.00  0.00           O+0
HETATM    3  C   UNK     0       8.494  -1.310   0.062  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.028  -0.871  -1.157  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.711  -0.496  -1.294  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.826  -0.543  -0.248  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.446  -0.145  -0.414  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.498  -0.163   0.587  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.172   0.231   0.383  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.809   0.655  -0.877  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.791   0.652  -1.833  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.521   1.033  -3.021  0.00  0.00           O+0
HETATM   13  O   UNK     0       4.014   0.279  -1.606  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.415   1.085  -1.153  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.455   0.436  -0.119  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.259  -0.961  -0.269  0.00  0.00           O+0
HETATM   17  C   UNK     0      -1.942   0.646  -0.383  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.290   2.088  -0.571  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.235  -0.086  -1.670  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.645  -0.447  -1.893  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.607   0.129  -0.893  0.00  0.00           C+0
HETATM   22  O   UNK     0      -5.889  -0.429  -0.979  0.00  0.00           O+0
HETATM   23  C   UNK     0      -7.053   0.249  -1.206  0.00  0.00           C+0
HETATM   24  C   UNK     0      -8.387  -0.408  -1.287  0.00  0.00           C+0
HETATM   25  O   UNK     0      -6.959   1.493  -1.350  0.00  0.00           O+0
HETATM   26  C   UNK     0      -4.138  -0.191   0.536  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.006   0.616   1.468  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.581  -1.649   0.757  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.683  -0.039   0.724  0.00  0.00           C+0
HETATM   30  O   UNK     0      -2.118  -1.340   0.779  0.00  0.00           O+0
HETATM   31  C   UNK     0      -2.335   0.564   2.087  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.890   0.204   2.337  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.024   0.778   1.250  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.149   2.244   1.528  0.00  0.00           C+0
HETATM   35  O   UNK     0       1.276   0.185   1.441  0.00  0.00           O+0
HETATM   36  C   UNK     0       6.291  -0.980   0.962  0.00  0.00           C+0
HETATM   37  C   UNK     0       7.627  -1.367   1.128  0.00  0.00           C+0
HETATM   38  H   UNK     0      10.821  -0.725  -1.267  0.00  0.00           H+0
HETATM   39  H   UNK     0      10.532  -2.524  -1.434  0.00  0.00           H+0
HETATM   40  H   UNK     0      11.768  -1.922  -0.220  0.00  0.00           H+0
HETATM   41  H   UNK     0       8.743  -0.839  -1.980  0.00  0.00           H+0
HETATM   42  H   UNK     0       6.368  -0.157  -2.252  0.00  0.00           H+0
HETATM   43  H   UNK     0       3.767  -0.490   1.569  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.408   2.171  -1.166  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.183   0.744  -2.185  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.523  -1.169  -0.805  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.656   2.304  -1.614  0.00  0.00           H+0
HETATM   48  H   UNK     0      -3.042   2.482   0.117  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.401   2.775  -0.463  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.837   0.578  -2.494  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.563  -0.994  -1.725  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.958  -0.091  -2.898  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.745  -1.569  -1.815  0.00  0.00           H+0
HETATM   54  H   UNK     0      -4.720   1.222  -1.044  0.00  0.00           H+0
HETATM   55  H   UNK     0      -8.967   0.083  -2.101  0.00  0.00           H+0
HETATM   56  H   UNK     0      -8.318  -1.487  -1.447  0.00  0.00           H+0
HETATM   57  H   UNK     0      -8.946  -0.236  -0.349  0.00  0.00           H+0
HETATM   58  H   UNK     0      -4.941   1.690   1.343  0.00  0.00           H+0
HETATM   59  H   UNK     0      -6.069   0.336   1.203  0.00  0.00           H+0
HETATM   60  H   UNK     0      -4.894   0.371   2.523  0.00  0.00           H+0
HETATM   61  H   UNK     0      -4.489  -1.855   1.849  0.00  0.00           H+0
HETATM   62  H   UNK     0      -4.034  -2.344   0.121  0.00  0.00           H+0
HETATM   63  H   UNK     0      -5.685  -1.634   0.548  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.471  -1.853   1.538  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.926  -0.045   2.826  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.546   1.629   2.135  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.821  -0.904   2.285  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.554   0.612   3.308  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.804   2.306   2.449  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.810   2.736   1.862  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.673   2.802   0.754  0.00  0.00           H+0
HETATM   72  H   UNK     0       5.672  -1.047   1.823  0.00  0.00           H+0
HETATM   73  H   UNK     0       7.954  -1.702   2.087  0.00  0.00           H+0
CONECT    1    2   38   39   40                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   37                                                  
CONECT    4    3    5   41                                                  
CONECT    5    4    6   42                                                  
CONECT    6    5    7   36                                                  
CONECT    7    6    8   13                                                  
CONECT    8    7    9   43                                                  
CONECT    9    8   10   35                                                  
CONECT   10    9   11   14                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11    7                                                       
CONECT   14   10   15   44   45                                             
CONECT   15   14   16   17   33                                             
CONECT   16   15   46                                                       
CONECT   17   15   18   19   29                                             
CONECT   18   17   47   48   49                                             
CONECT   19   17   20   50   51                                             
CONECT   20   19   21   52   53                                             
CONECT   21   20   22   26   54                                             
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23   55   56   57                                             
CONECT   25   23                                                            
CONECT   26   21   27   28   29                                             
CONECT   27   26   58   59   60                                             
CONECT   28   26   61   62   63                                             
CONECT   29   26   30   31   17                                             
CONECT   30   29   64                                                       
CONECT   31   29   32   65   66                                             
CONECT   32   31   33   67   68                                             
CONECT   33   32   34   35   15                                             
CONECT   34   33   69   70   71                                             
CONECT   35   33    9                                                       
CONECT   36    6   37   72                                                  
CONECT   37   36    3   73                                                  
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    4                                                            
CONECT   42    5                                                            
CONECT   43    8                                                            
CONECT   44   14                                                            
CONECT   45   14                                                            
CONECT   46   16                                                            
CONECT   47   18                                                            
CONECT   48   18                                                            
CONECT   49   18                                                            
CONECT   50   19                                                            
CONECT   51   19                                                            
CONECT   52   20                                                            
CONECT   53   20                                                            
CONECT   54   21                                                            
CONECT   55   24                                                            
CONECT   56   24                                                            
CONECT   57   24                                                            
CONECT   58   27                                                            
CONECT   59   27                                                            
CONECT   60   27                                                            
CONECT   61   28                                                            
CONECT   62   28                                                            
CONECT   63   28                                                            
CONECT   64   30                                                            
CONECT   65   31                                                            
CONECT   66   31                                                            
CONECT   67   32                                                            
CONECT   68   32                                                            
CONECT   69   34                                                            
CONECT   70   34                                                            
CONECT   71   34                                                            
CONECT   72   36                                                            
CONECT   73   37                                                            
MASTER        0    0    0    0    0    0    0    0   73    0  154    0
END

RDKit          3D

73 77  0  0  0  0  0  0  0  0999 V2000
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   -8.3178   -1.4866   -1.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9461   -0.2359   -0.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9408    1.6900    1.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0686    0.3358    1.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8945    0.3709    2.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4893   -1.8545    1.8486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0341   -2.3440    0.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6849   -1.6339    0.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4712   -1.8534    1.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9255   -0.0453    2.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5460    1.6288    2.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8206   -0.9044    2.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5537    0.6116    3.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8035    2.3064    2.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8101    2.7360    1.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6733    2.8019    0.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6724   -1.0471    1.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9536   -1.7023    2.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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  1 38  1  0
  1 39  1  0
  1 40  1  0
  4 41  1  0
  5 42  1  0
  8 43  1  0
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 32 68  1  0
 34 69  1  0
 34 70  1  0
 34 71  1  0
 36 72  1  0
 37 73  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₃₆O₈

Average Mass

512.5990 Da

Monoisotopic Mass

512.24102 Da

IUPAC Name

(5aR,7aR,9R,11aS,11bS)-7a,11b-dihydroxy-3-(4-methoxyphenyl)-5a,8,8,11a-tetramethyl-1-oxo-1,5a,6,7,7a,8,9,10,11,11a,11b,12-dodecahydro-2,5-dioxatetraphen-9-yl acetate

Traditional Name

(5aR,7aR,9R,11aS,11bS)-7a,11b-dihydroxy-3-(4-methoxyphenyl)-5a,8,8,11a-tetramethyl-1-oxo-6,7,9,10,11,12-hexahydro-2,5-dioxatetraphen-9-yl acetate

CAS Registry Number

Not Available

SMILES

COC1=CC=C(C=C1)C1=CC2=C(C[C@@]3(O)[C@@](C)(CC[C@@]4(O)C(C)(C)[C@@H](CC[C@]34C)OC(C)=O)O2)C(=O)O1

InChI Identifier

InChI=1S/C29H36O8/c1-17(30)35-23-11-12-26(4)28(32,25(23,2)3)14-13-27(5)29(26,33)16-20-22(37-27)15-21(36-24(20)31)18-7-9-19(34-6)10-8-18/h7-10,15,23,32-33H,11-14,16H2,1-6H3/t23-,26+,27-,28-,29+/m1/s1

InChI Key

LHKWCVMCNOROFZ-MCPFUKIPSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Penicillium	NPAtlas	10724008

Species Where Detected

Species Name	Source	Reference
Penicillium sp. FO-4259-11	KNApSAcK Database	22123792

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	3.54	ALOGPS
logP	2.7	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	13.08	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	111.52 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	136.3 m³·mol⁻¹	ChemAxon
Polarizability	56.42 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA001812

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00015476

Chemspider ID

9930850

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

65438

Good Scents ID

Not Available

References

General References

Otoguro K, Shiomi K, Yamaguchi Y, Arai N, Sunazuka T, Masuma R, Iwai Y, Omura S: Arisugacins C and D, novel acetylcholinesterase inhibitors and their related novel metabolites produced by Penicilium sp. FO-4259-11. J Antibiot (Tokyo). 2000 Jan;53(1):50-7. doi: 10.7164/antibiotics.53.50. [PubMed:10724008 ]
Kim S, Park KY, Chung J, Kim YB, Lee JW, Huh SK: Comparative Analysis of Feasibility of the Retrograde Suction Decompression Technique for Microsurgical Treatment of Large and Giant Internal Carotid Artery Aneurysms. J Korean Neurosurg Soc. 2021 Aug 12. pii: jkns.2021.0066. doi: 10.3340/jkns.2021.0066. [PubMed:34380192 ]
Bahloul M, Kharrat S, Chtara K, Hafdhi M, Turki O, Baccouche N, Ammar R, Kallel N, Hsairi M, Chakroun-Walha O, Hamida CB, Chelly H, Mahfoudh KB, Karoui A, Karray H, Rekik N, Bouaziz M: Clinical characteristics and outcomes of critically ill COVID-19 patients in Sfax, Tunisia. Acute Crit Care. 2021 Aug 12. pii: acc.2021.00129. doi: 10.4266/acc.2021.00129. [PubMed:34380191 ]
Yi J, Kim KH: Identification and infection control of carbapenem-resistant Enterobacterales in intensive care units. Acute Crit Care. 2021 Aug 12. pii: acc.2021.00409. doi: 10.4266/acc.2021.00409. [PubMed:34380190 ]
Lee Y, Kim SH, Hwang HY, Sohn SH, Choi JW, Kim KH: Perfusion parameters during cardiopulmonary bypass as a predictor of acute kidney injury after aortic valve replacement. Acute Crit Care. 2021 Aug 12. pii: acc.2021.00094. doi: 10.4266/acc.2021.00094. [PubMed:34380189 ]

Showing NP-Card for Arisugacin D (NP0003202)

MOL for NP0003202 (Arisugacin D)

3D MOL for NP0003202 (Arisugacin D)

3D SDF for NP0003202 (Arisugacin D)

3D-SDF for NP0003202 (Arisugacin D)

PDB for NP0003202 (Arisugacin D)

3D PDB for NP0003202 (Arisugacin D)

SMILES for NP0003202 (Arisugacin D)

INCHI for NP0003202 (Arisugacin D)

Structure for NP0003202 (Arisugacin D)

3D Structure for NP0003202 (Arisugacin D)