Summary

IMPPAT Phytochemical identifier: IMPHY000803

Phytochemical name: Moronic acid

Synonymous chemical names:
moronic acid

External chemical identifiers:
CID:489941, ChEMBL:CHEMBL472646, ChEBI:30815, ZINC:ZINC000008829452, SureChEMBL:SCHEMBL324972, MolPort-028-754-125

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Chemical structure information

SMILES:
OC(=O)[C@]12CC[C@@]3([C@@H](C2=CC(CC1)(C)C)CC[C@H]1[C@@]3(C)CC[C@@H]2[C@]1(C)CCC(=O)C2(C)C)C

InChI:
InChI=1S/C30H46O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h18-19,21-22H,8-17H2,1-7H3,(H,32,33)/t19-,21+,22-,27+,28-,29-,30+/m1/s1

InChIKey:
UMYJVVZWBKIXQQ-QALSDZMNSA-N

DeepSMILES:
OC=O)[C@@]CC[C@@][C@@H]C6=CCCC%10))C)C))))CC[C@H][C@@]6C)CC[C@@H][C@]6C)CCC=O)C6C)C))))))))))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCC2C(CCC3C4CCC5CCCC=C5C4CCC23)C1

Scaffold Graph/Node level:
OC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1

Scaffold Graph level:
CC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1

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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: Oleanane triterpenoids

NP-Likeness score: 2.767

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Chemical structure download