Summary

IMPPAT Phytochemical identifier: IMPHY002808

Phytochemical name: Mollugogenol B

Synonymous chemical names:
mollugogenol b

External chemical identifiers:
CID:14313749, ZINC:ZINC000034268443, SureChEMBL:SCHEMBL1047278

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Chemical structure information

SMILES:
CC(C1=C2C=C[C@@]3([C@@H]([C@]2(CC1)C)CC[C@H]1[C@@]3(C)C[C@H](O)[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)C

InChI:
InChI=1S/C30H48O2/c1-18(2)19-11-14-27(5)20(19)12-16-29(7)22(27)9-10-23-28(6)15-13-24(32)26(3,4)25(28)21(31)17-30(23,29)8/h12,16,18,21-25,31-32H,9-11,13-15,17H2,1-8H3/t21-,22+,23+,24-,25-,27-,28+,29+,30+/m0/s1

InChIKey:
VUBKTAWHNLXBDM-YBYRXINHSA-N

DeepSMILES:
CCC=CC=C[C@@][C@@H][C@]6CC9))C))CC[C@H][C@@]6C)C[C@H]O)[C@@H][C@]6C)CC[C@@H]C6C)C))O)))))))))))))C))))))C

Functional groups:
CC(C)=C(C)C=CC, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2C(CCC3C4CCCCC4CCC23)C2CCC=C12

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21

Scaffold Graph level:
C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Hopanoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Hopane and Moretane triterpenoids

NP-Likeness score: 3.14

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Chemical structure download