Summary

IMPPAT Phytochemical identifier: IMPHY008958

Phytochemical name: (Z,6R)-6-[(3R,3aR,6S,7S,9bR)-6-(3-methoxy-3-oxopropyl)-3a,9b-dimethyl-7-prop-1-en-2-yl-2,3,4,5,6,7,8,9-octahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-methylhept-2-enoic acid

Synonymous chemical names:
manwuweizic acid

External chemical identifiers:
CID:6443936

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Chemical structure information

SMILES:
COC(=O)CC[C@H]1[C@H](CCC2=C1CC[C@]1([C@@]2(C)CC[C@@H]1[C@@H](CC/C=C(C(=O)O)/C)C)C)C(=C)C

InChI:
InChI=1S/C30H46O4/c1-19(2)22-11-13-26-24(23(22)12-14-27(31)34-7)15-17-29(5)25(16-18-30(26,29)6)20(3)9-8-10-21(4)28(32)33/h10,20,22-23,25H,1,8-9,11-18H2,2-7H3,(H,32,33)/b21-10-/t20-,22-,23+,25-,29-,30+/m1/s1

InChIKey:
UPSFXEHDOPIMAJ-ISZOBLOUSA-N

DeepSMILES:
COC=O)CC[C@H][C@H]CCC=C6CC[C@][C@@]6C)CC[C@@H]5[C@@H]CC/C=CC=O)O))/C)))))C))))))C))))))))C=C)C

Functional groups:
C/C=C(/C)C(=O)O, C=C(C)C, CC(C)=C(C)C, COC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC2=C(C1)CCC1CCCC21

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1CCCC12

Scaffold Graph level:
C1CCC2C(C1)CCC1CCCC12

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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: Lanostane, Tirucallane and Euphane triterpenoids

NP-Likeness score: 2.706

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Chemical structure download