Summary

IMPPAT Phytochemical identifier: IMPHY002240

Phytochemical name: Lyofoligenic acid

Synonymous chemical names:
lyofoligenic acid

External chemical identifiers:
CID:101289791, ZINC:ZINC000238749120

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Chemical structure information

SMILES:
C[C@@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@H]1[C@H]2CCC2=C(C1)CC[C@H](C2(C)C)O)C(=O)O)CC[C@H](C(O)(C)C)O

InChI:
InChI=1S/C30H50O5/c1-18(7-11-25(32)28(4,5)35)21-14-16-30(26(33)34)23-10-9-22-19(8-12-24(31)27(22,2)3)17-20(23)13-15-29(21,30)6/h18,20-21,23-25,31-32,35H,7-17H2,1-6H3,(H,33,34)/t18-,20-,21-,23-,24-,25-,29-,30+/m1/s1

InChIKey:
XPLCNZRNTUXDJC-XDRSMLTOSA-N

DeepSMILES:
C[C@@H][C@H]CC[C@@][C@]5C)CC[C@H][C@H]6CCC=CC7)CC[C@H]C6C)C))O)))))))))))))C=O)O))))))CC[C@H]CO)C)C))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC2=C(C1)CCC1C(CCC3CCCC31)C2

Scaffold Graph/Node level:
C1CCC2CC3CCC4CCCC4C3CCC2C1

Scaffold Graph level:
C1CCC2CC3CCC4CCCC4C3CCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Triterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Cycloartane triterpenoids

NP-Likeness score: 2.817

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Chemical structure download