NP-MRD: Showing NP-Card for moluccensin I (NP0035138)

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Record Information

Version

2.0

Created at

2021-06-20 18:40:04 UTC

Updated at

2021-06-30 00:05:57 UTC

NP-MRD ID

NP0035138

Secondary Accession Numbers

None

Natural Product Identification

Common Name

moluccensin I

Provided By

JEOL Database JEOL Logo

Description

moluccensin I is found in Xylocarpus moluccensis. moluccensin I was first documented in 2010 (Pudhom, K., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202120403D          

 76 81  0  0  0  0            999 V2000
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   -2.1095   -2.2352   -0.3140 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2496   -1.5009   -1.3615 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0439   -0.9623   -2.6225 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.1806    0.5991   -2.6444 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0114    1.1095   -1.4443 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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  9 10  1  0
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 15 14  2  0
 26 28  1  0
 29 28  1  0
 12 11  1  0
 32 33  2  0
 11 10  1  0
 16 17  2  0
 12 14  1  0
  5  3  1  0
 18 29  1  0
  3  2  1  0
 29  7  1  0
  3  4  2  0
  7  9  1  0
  2  1  1  0
 26 27  1  1
 18 16  1  0
 21 22  1  0
 16 15  1  0
 22 23  1  0
 12 35  1  0
 23 24  1  0
 14 31  1  0
 23 25  2  0
 40 39  1  0
 31 32  1  0
 32 34  1  0
 34 35  1  0
  9 15  1  0
 36 40  2  0
 39 38  1  0
 38 37  2  0
 37 36  1  0
 35 36  1  0
  9 50  1  6
  6 26  1  0
 19 20  1  0
  6 46  1  1
 21 61  1  6
 11 53  1  0
 11 54  1  0
 10 51  1  0
 10 52  1  0
 31 71  1  0
 31 72  1  0
 35 73  1  1
 13 55  1  0
 13 56  1  0
 13 57  1  0
  8 47  1  0
  8 48  1  0
  8 49  1  0
  5 44  1  0
  5 45  1  0
 30 70  1  0
 28 68  1  0
 28 69  1  0
  1 41  1  0
  1 42  1  0
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 27 65  1  0
 27 66  1  0
 27 67  1  0
 24 62  1  0
 24 63  1  0
 24 64  1  0
 40 76  1  0
 38 75  1  0
 37 74  1  0
 20 58  1  0
 20 59  1  0
 20 60  1  0
M  END


  Mrv1652306202120403D          

 76 81  0  0  0  0            999 V2000
   -1.0783   -3.5721    2.9507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6813   -3.4535    1.6610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4371   -2.2684    1.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7935   -1.3395    1.5125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1095   -2.2352   -0.3140 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2496   -1.5009   -1.3615 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0439   -0.9623   -2.6225 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4689   -1.5684   -2.7805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1806    0.5991   -2.6444 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0114    1.1095   -1.4443 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9470    2.6228   -1.3258 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5089    3.1538   -1.1125 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5588    4.6663   -1.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5214    2.4224   -2.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8531    1.3155   -2.7310 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0966    0.7601   -3.7465 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7120    1.5460   -4.4689 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2615   -0.7673   -3.8384 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8570   -1.2361   -5.0717 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1498   -0.7148   -5.3665 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9872   -1.4222   -2.6174 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4668   -0.4719   -1.6562 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5866   -0.8307   -0.9642 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9509    0.2298    0.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2224   -1.8605   -1.1348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1055   -2.3667   -2.0140 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4878   -3.4771   -1.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7516   -2.8818   -3.3008 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1319   -1.4744   -3.7846 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7832   -1.4955   -5.0379 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8723    3.0086   -1.9540 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3259    3.3785   -0.5468 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5008    3.6586   -0.3178 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4029    3.4588    0.4392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9252    2.8891    0.3049 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7840    3.3653    1.4408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6290    2.5695    2.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2097    3.4255    3.1760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7746    4.6935    2.9725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9015    4.6499    1.9353 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0102   -3.4868    2.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4804   -2.8155    3.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3212   -4.5612    3.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3453   -3.2515   -0.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0553   -1.7133   -0.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7814   -0.6545   -0.8480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4633   -2.6603   -2.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1349   -1.3007   -1.9563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9472   -1.2060   -3.6979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7277    0.8738   -3.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0624    0.8273   -1.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6764    0.6618   -0.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6137    2.9572   -0.5229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3662    3.0478   -2.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6367    5.1977   -1.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3729    5.1647   -0.9128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7373    4.8215   -2.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0556    0.1810   -5.9854 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6867   -1.4645   -5.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7329   -0.4949   -4.4679 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8182   -2.0335   -2.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6319   -0.1910    0.7718 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4447    1.0559   -0.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0563    0.5780    0.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2927   -3.9940   -1.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2578   -4.2375   -0.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9078   -3.0872   -0.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0579   -3.3980   -3.9754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5969   -3.5554   -3.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0774   -1.6288   -5.7057 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6213    2.2990   -2.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9218    3.9124   -2.5708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7897    1.8072    0.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7883    1.5010    2.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9094    3.2964    3.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4490    5.5959    1.6696 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
 26 21  1  0  0  0  0
  6  5  1  0  0  0  0
 21 18  1  0  0  0  0
 18 19  1  6  0  0  0
  9 10  1  0  0  0  0
 29 30  1  6  0  0  0
 15 14  2  0  0  0  0
 26 28  1  0  0  0  0
 29 28  1  0  0  0  0
 12 11  1  0  0  0  0
 32 33  2  0  0  0  0
 11 10  1  0  0  0  0
 16 17  2  0  0  0  0
 12 14  1  0  0  0  0
  5  3  1  0  0  0  0
 18 29  1  0  0  0  0
  3  2  1  0  0  0  0
 29  7  1  0  0  0  0
  3  4  2  0  0  0  0
  7  9  1  0  0  0  0
  2  1  1  0  0  0  0
 26 27  1  1  0  0  0
 18 16  1  0  0  0  0
 21 22  1  0  0  0  0
 16 15  1  0  0  0  0
 22 23  1  0  0  0  0
 12 35  1  0  0  0  0
 23 24  1  0  0  0  0
 14 31  1  0  0  0  0
 23 25  2  0  0  0  0
 40 39  1  0  0  0  0
 31 32  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
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 37 36  1  0  0  0  0
 35 36  1  0  0  0  0
  9 50  1  6  0  0  0
  6 26  1  0  0  0  0
 19 20  1  0  0  0  0
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 21 61  1  6  0  0  0
 11 53  1  0  0  0  0
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 31 71  1  0  0  0  0
 31 72  1  0  0  0  0
 35 73  1  1  0  0  0
 13 55  1  0  0  0  0
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 13 57  1  0  0  0  0
  8 47  1  0  0  0  0
  8 48  1  0  0  0  0
  8 49  1  0  0  0  0
  5 44  1  0  0  0  0
  5 45  1  0  0  0  0
 30 70  1  0  0  0  0
 28 68  1  0  0  0  0
 28 69  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
 27 65  1  0  0  0  0
 27 66  1  0  0  0  0
 27 67  1  0  0  0  0
 24 62  1  0  0  0  0
 24 63  1  0  0  0  0
 24 64  1  0  0  0  0
 40 76  1  0  0  0  0
 38 75  1  0  0  0  0
 37 74  1  0  0  0  0
 20 58  1  0  0  0  0
 20 59  1  0  0  0  0
 20 60  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0035138

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]12C([H])([H])[C@@]3(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]1(OC([H])([H])[H])C(=O)C1=C4C([H])([H])C(=O)O[C@@]([H])(C5=C([H])OC([H])=C5[H])[C@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@]1([H])[C@]2(C([H])([H])[H])[C@@]3([H])C([H])([H])C(=O)OC([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H36O10/c1-15(31)39-25-27(3)14-29(35)28(4,19(27)12-20(32)36-5)17-7-9-26(2)18(22(17)23(34)30(25,29)37-6)11-21(33)40-24(26)16-8-10-38-13-16/h8,10,13,17,19,24-25,35H,7,9,11-12,14H2,1-6H3/t17-,19-,24-,25-,26+,27+,28+,29+,30+/m0/s1

> <INCHI_KEY>
DXAWUJPEJQPCGT-FHOJZHIYSA-N

> <FORMULA>
C30H36O10

> <MOLECULAR_WEIGHT>
556.608

> <EXACT_MASS>
556.230847359

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
55.97909724034302

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 2-[(1S,2R,5R,6R,13R,14S,15R,17R,18S)-14-(acetyloxy)-6-(furan-3-yl)-17-hydroxy-13-methoxy-1,5,15-trimethyl-8,12-dioxo-7-oxapentacyclo[13.2.1.0^{2,11}.0^{5,10}.0^{13,17}]octadec-10-en-18-yl]acetate

> <ALOGPS_LOGP>
2.71

> <JCHEM_LOGP>
1.9053032243333314

> <ALOGPS_LOGS>
-3.83

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.032289801054016

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8698095051268915

> <JCHEM_POLAR_SURFACE_AREA>
138.57000000000002

> <JCHEM_REFRACTIVITY>
137.33149999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.28e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl [(1S,2R,5R,6R,13R,14S,15R,17R,18S)-14-(acetyloxy)-6-(furan-3-yl)-17-hydroxy-13-methoxy-1,5,15-trimethyl-8,12-dioxo-7-oxapentacyclo[13.2.1.0^{2,11}.0^{5,10}.0^{13,17}]octadec-10-en-18-yl]acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 76 81  0  0  0  0  0  0  0  0999 V2000
   -1.0783   -3.5721    2.9507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6813   -3.4535    1.6610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4371   -2.2684    1.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7935   -1.3395    1.5125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1095   -2.2352   -0.3140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2496   -1.5009   -1.3615 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0439   -0.9623   -2.6225 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4689   -1.5684   -2.7805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1806    0.5991   -2.6444 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0114    1.1095   -1.4443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9470    2.6228   -1.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5089    3.1538   -1.1125 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5588    4.6663   -1.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5214    2.4224   -2.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8531    1.3155   -2.7310 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0966    0.7601   -3.7465 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7120    1.5460   -4.4689 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2615   -0.7673   -3.8384 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8570   -1.2361   -5.0717 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1498   -0.7148   -5.3665 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9872   -1.4222   -2.6174 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4668   -0.4719   -1.6562 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5866   -0.8307   -0.9642 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9509    0.2298    0.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2224   -1.8605   -1.1348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1055   -2.3667   -2.0140 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4878   -3.4771   -1.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7516   -2.8818   -3.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1319   -1.4744   -3.7846 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7832   -1.4955   -5.0379 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8723    3.0086   -1.9540 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3259    3.3785   -0.5468 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5008    3.6586   -0.3178 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4029    3.4588    0.4392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9252    2.8891    0.3049 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7840    3.3653    1.4408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6290    2.5695    2.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2097    3.4255    3.1760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7746    4.6935    2.9725 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0102   -3.4868    2.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0553   -1.7133   -0.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7814   -0.6545   -0.8480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4633   -2.6603   -2.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1349   -1.3007   -1.9563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9472   -1.2060   -3.6979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7277    0.8738   -3.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6867   -1.4645   -5.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8182   -2.0335   -2.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6319   -0.1910    0.7718 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4447    1.0559   -0.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0563    0.5780    0.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2927   -3.9940   -1.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2578   -4.2375   -0.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9078   -3.0872   -0.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0579   -3.3980   -3.9754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5969   -3.5554   -3.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6213    2.2990   -2.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9218    3.9124   -2.5708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7897    1.8072    0.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7883    1.5010    2.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9094    3.2964    3.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4490    5.5959    1.6696 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  1  6
  6  7  1  0
  7  8  1  6
 26 21  1  0
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 21 18  1  0
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  9 15  1  0
 36 40  2  0
 39 38  1  0
 38 37  2  0
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 35 36  1  0
  9 50  1  6
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  8 47  1  0
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 20 58  1  0
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 20 60  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      -1.078  -3.572   2.951  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.681  -3.454   1.661  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.437  -2.268   1.042  0.00  0.00           C+0
HETATM    4  O   UNK     0      -0.794  -1.339   1.513  0.00  0.00           O+0
HETATM    5  C   UNK     0      -2.110  -2.235  -0.314  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.250  -1.501  -1.361  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.044  -0.962  -2.623  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.469  -1.568  -2.781  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.181   0.599  -2.644  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.011   1.109  -1.444  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.947   2.623  -1.326  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.509   3.154  -1.113  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.559   4.666  -1.451  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.521   2.422  -2.023  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.853   1.315  -2.731  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.097   0.760  -3.747  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.712   1.546  -4.469  0.00  0.00           O+0
HETATM   18  C   UNK     0       0.262  -0.767  -3.838  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.857  -1.236  -5.072  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.150  -0.715  -5.367  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.987  -1.422  -2.617  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.467  -0.472  -1.656  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.587  -0.831  -0.964  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.951   0.230   0.027  0.00  0.00           C+0
HETATM   25  O   UNK     0       3.222  -1.861  -1.135  0.00  0.00           O+0
HETATM   26  C   UNK     0      -0.106  -2.367  -2.014  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.488  -3.477  -1.160  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.752  -2.882  -3.301  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.132  -1.474  -3.785  0.00  0.00           C+0
HETATM   30  O   UNK     0      -1.783  -1.496  -5.038  0.00  0.00           O+0
HETATM   31  C   UNK     0       0.872   3.009  -1.954  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.326   3.378  -0.547  0.00  0.00           C+0
HETATM   33  O   UNK     0       2.501   3.659  -0.318  0.00  0.00           O+0
HETATM   34  O   UNK     0       0.403   3.459   0.439  0.00  0.00           O+0
HETATM   35  C   UNK     0      -0.925   2.889   0.305  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.784   3.365   1.441  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.629   2.570   2.271  0.00  0.00           C+0
HETATM   38  C   UNK     0      -3.210   3.426   3.176  0.00  0.00           C+0
HETATM   39  O   UNK     0      -2.775   4.694   2.973  0.00  0.00           O+0
HETATM   40  C   UNK     0      -1.902   4.650   1.935  0.00  0.00           C+0
HETATM   41  H   UNK     0       0.010  -3.487   2.874  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.480  -2.816   3.632  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.321  -4.561   3.349  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.345  -3.252  -0.646  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.055  -1.713  -0.138  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.781  -0.655  -0.848  0.00  0.00           H+0
HETATM   47  H   UNK     0      -3.463  -2.660  -2.832  0.00  0.00           H+0
HETATM   48  H   UNK     0      -4.135  -1.301  -1.956  0.00  0.00           H+0
HETATM   49  H   UNK     0      -3.947  -1.206  -3.698  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.728   0.874  -3.559  0.00  0.00           H+0
HETATM   51  H   UNK     0      -4.062   0.827  -1.570  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.676   0.662  -0.503  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.614   2.957  -0.523  0.00  0.00           H+0
HETATM   54  H   UNK     0      -3.366   3.048  -2.249  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.637   5.198  -1.196  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.373   5.165  -0.913  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.737   4.822  -2.522  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.056   0.181  -5.985  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.687  -1.464  -5.955  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.733  -0.495  -4.468  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.818  -2.034  -2.995  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.632  -0.191   0.772  0.00  0.00           H+0
HETATM   63  H   UNK     0       3.445   1.056  -0.489  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.056   0.578   0.550  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.293  -3.994  -1.695  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.258  -4.237  -0.908  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.908  -3.087  -0.229  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.058  -3.398  -3.975  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.597  -3.555  -3.139  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.077  -1.629  -5.706  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.621   2.299  -2.319  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.922   3.912  -2.571  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.790   1.807   0.453  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.788   1.501   2.218  0.00  0.00           H+0
HETATM   75  H   UNK     0      -3.909   3.296   3.990  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.449   5.596   1.670  0.00  0.00           H+0
CONECT    1    2   41   42   43                                             
CONECT    2    3    1                                                       
CONECT    3    5    2    4                                                  
CONECT    4    3                                                            
CONECT    5    6    3   44   45                                             
CONECT    6    7    5   26   46                                             
CONECT    7    6    8   29    9                                             
CONECT    8    7   47   48   49                                             
CONECT    9   10    7   15   50                                             
CONECT   10    9   11   51   52                                             
CONECT   11   12   10   53   54                                             
CONECT   12   13   11   14   35                                             
CONECT   13   12   55   56   57                                             
CONECT   14   15   12   31                                                  
CONECT   15   14   16    9                                                  
CONECT   16   17   18   15                                                  
CONECT   17   16                                                            
CONECT   18   21   19   29   16                                             
CONECT   19   18   20                                                       
CONECT   20   19   58   59   60                                             
CONECT   21   26   18   22   61                                             
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23   62   63   64                                             
CONECT   25   23                                                            
CONECT   26   21   28   27    6                                             
CONECT   27   26   65   66   67                                             
CONECT   28   26   29   68   69                                             
CONECT   29   30   28   18    7                                             
CONECT   30   29   70                                                       
CONECT   31   14   32   71   72                                             
CONECT   32   33   31   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   12   34   36   73                                             
CONECT   36   40   37   35                                                  
CONECT   37   38   36   74                                                  
CONECT   38   39   37   75                                                  
CONECT   39   40   38                                                       
CONECT   40   39   36   76                                                  
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    5                                                            
CONECT   45    5                                                            
CONECT   46    6                                                            
CONECT   47    8                                                            
CONECT   48    8                                                            
CONECT   49    8                                                            
CONECT   50    9                                                            
CONECT   51   10                                                            
CONECT   52   10                                                            
CONECT   53   11                                                            
CONECT   54   11                                                            
CONECT   55   13                                                            
CONECT   56   13                                                            
CONECT   57   13                                                            
CONECT   58   20                                                            
CONECT   59   20                                                            
CONECT   60   20                                                            
CONECT   61   21                                                            
CONECT   62   24                                                            
CONECT   63   24                                                            
CONECT   64   24                                                            
CONECT   65   27                                                            
CONECT   66   27                                                            
CONECT   67   27                                                            
CONECT   68   28                                                            
CONECT   69   28                                                            
CONECT   70   30                                                            
CONECT   71   31                                                            
CONECT   72   31                                                            
CONECT   73   35                                                            
CONECT   74   37                                                            
CONECT   75   38                                                            
CONECT   76   40                                                            
MASTER        0    0    0    0    0    0    0    0   76    0  162    0
END

RDKit          3D

76 81  0  0  0  0  0  0  0  0999 V2000
   -1.0783   -3.5721    2.9507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6813   -3.4535    1.6610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4371   -2.2684    1.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7935   -1.3395    1.5125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1095   -2.2352   -0.3140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2496   -1.5009   -1.3615 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0439   -0.9623   -2.6225 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4689   -1.5684   -2.7805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1806    0.5991   -2.6444 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0114    1.1095   -1.4443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9470    2.6228   -1.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5089    3.1538   -1.1125 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5588    4.6663   -1.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5214    2.4224   -2.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8531    1.3155   -2.7310 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0966    0.7601   -3.7465 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7120    1.5460   -4.4689 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8570   -1.2361   -5.0717 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1498   -0.7148   -5.3665 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9872   -1.4222   -2.6174 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4668   -0.4719   -1.6562 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5866   -0.8307   -0.9642 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9509    0.2298    0.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2224   -1.8605   -1.1348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1055   -2.3667   -2.0140 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4878   -3.4771   -1.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7516   -2.8818   -3.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1319   -1.4744   -3.7846 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7832   -1.4955   -5.0379 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8723    3.0086   -1.9540 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3259    3.3785   -0.5468 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5008    3.6586   -0.3178 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4029    3.4588    0.4392 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6867   -1.4645   -5.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7329   -0.4949   -4.4679 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8182   -2.0335   -2.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6319   -0.1910    0.7718 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0563    0.5780    0.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0579   -3.3980   -3.9754 H   0  0  0  0  0  0  0  0  0  0  0  0
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 20 60  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₃₆O₁₀

Average Mass

556.6080 Da

Monoisotopic Mass

556.23085 Da

IUPAC Name

methyl 2-[(1S,2R,5R,6R,13R,14S,15R,17R,18S)-14-(acetyloxy)-6-(furan-3-yl)-17-hydroxy-13-methoxy-1,5,15-trimethyl-8,12-dioxo-7-oxapentacyclo[13.2.1.0^{2,11}.0^{5,10}.0^{13,17}]octadec-10-en-18-yl]acetate

Traditional Name

methyl [(1S,2R,5R,6R,13R,14S,15R,17R,18S)-14-(acetyloxy)-6-(furan-3-yl)-17-hydroxy-13-methoxy-1,5,15-trimethyl-8,12-dioxo-7-oxapentacyclo[13.2.1.0^{2,11}.0^{5,10}.0^{13,17}]octadec-10-en-18-yl]acetate

CAS Registry Number

Not Available

SMILES

[H]O[C@@]12C([H])([H])[C@@]3(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]1(OC([H])([H])[H])C(=O)C1=C4C([H])([H])C(=O)O[C@@]([H])(C5=C([H])OC([H])=C5[H])[C@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@]1([H])[C@]2(C([H])([H])[H])[C@@]3([H])C([H])([H])C(=O)OC([H])([H])[H]

InChI Identifier

InChI=1S/C30H36O10/c1-15(31)39-25-27(3)14-29(35)28(4,19(27)12-20(32)36-5)17-7-9-26(2)18(22(17)23(34)30(25,29)37-6)11-21(33)40-24(26)16-8-10-38-13-16/h8,10,13,17,19,24-25,35H,7,9,11-12,14H2,1-6H3/t17-,19-,24-,25-,26+,27+,28+,29+,30+/m0/s1

InChI Key

DXAWUJPEJQPCGT-FHOJZHIYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, 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
Xylocarpus moluccensis	JEOL database	Pudhom, K., et al, J. Nat. Prod. 73, 263 (2010)

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	2.71	ALOGPS
logP	1.91	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	13.03	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	138.57 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	137.33 m³·mol⁻¹	ChemAxon
Polarizability	55.98 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	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

Pudhom, K., et al. (2010). Pudhom, K., et al, J. Nat. Prod. 73, 263 (2010). J. Nat. Prod..

Showing NP-Card for moluccensin I (NP0035138)

MOL for NP0035138 (moluccensin I)

3D MOL for NP0035138 (moluccensin I)

3D SDF for NP0035138 (moluccensin I)

3D-SDF for NP0035138 (moluccensin I)

PDB for NP0035138 (moluccensin I)

3D PDB for NP0035138 (moluccensin I)

SMILES for NP0035138 (moluccensin I)

INCHI for NP0035138 (moluccensin I)

Structure for NP0035138 (moluccensin I)

3D Structure for NP0035138 (moluccensin I)