Summary

IMPPAT Phytochemical identifier: IMPHY002326

Phytochemical name: Mollugogenol F

Synonymous chemical names:
mollugogenol f

External chemical identifiers:
CID:101281371, ZINC:ZINC000255287298

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Chemical structure information

SMILES:
O[C@H]1C[C@]2(C)[C@@H]([C@@]3([C@@H]1[C@@H](CC3)C(O)(C)C)C)CC[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O

InChI:
InChI=1S/C30H52O3/c1-25(2)20-12-16-29(7)21(27(20,5)15-13-23(25)32)9-10-22-28(6)14-11-18(26(3,4)33)24(28)19(31)17-30(22,29)8/h18-24,31-33H,9-17H2,1-8H3/t18-,19+,20+,21-,22-,23+,24-,27+,28-,29-,30-/m1/s1

InChIKey:
ZLSHPFYEUAHIBM-QZZQDQJTSA-N

DeepSMILES:
O[C@H]C[C@]C)[C@@H][C@@][C@@H]6[C@@H]CC5))CO)C)C))))C))CC[C@H][C@@]6C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O

Functional groups:
CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21

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: 2.639

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Chemical structure download