Summary

IMPPAT Phytochemical identifier: IMPHY009175

Phytochemical name: Semimoronic acid

Synonymous chemical names:
semimoronic acid

External chemical identifiers:
CID:21669113

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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@@]31CC[C@@](C2(C)C)(OC3)O)C

InChI:
InChI=1S/C30H46O4/c1-24(2)11-13-28(23(31)32)14-12-26(5)19(20(28)17-24)7-8-22-27(26,6)10-9-21-25(3,4)30(33)16-15-29(21,22)18-34-30/h17,19,21-22,33H,7-16,18H2,1-6H3,(H,31,32)/t19-,21+,22+,26-,27-,28+,29-,30+/m1/s1

InChIKey:
ILAJTNIQGKGJFB-XQVSGEKFSA-N

DeepSMILES:
OC=O)[C@@]CC[C@@][C@@H]C6=CCCC%10))C)C))))CC[C@H][C@@]6C)CC[C@@H][C@]6CC[C@@]C6C)C))OC6))O)))))))))))))C

Functional groups:
CC(=O)O, CC=C(C)C, CO[C@](C)(C)O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2C(CCC1)CCC1C2CCC2C1CCC1CC3CCC12CO3

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1C2CCC2C1CCC1CC3CCC12CO3

Scaffold Graph level:
C1CCC2C(C1)CCC1C2CCC2C1CCC1CC3CCC12CC3

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Naphthopyrans

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Oleanane triterpenoids

NP-Likeness score: 2.927

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Chemical structure download