Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID017347

Phytochemical name: Ceanothic acid

Synonymous chemical names:
ceanothic acid

External chemical identifiers:
CID:CID_161352, ChEMBL:CHEMBL491069, ZINC:ZINC000044352451, FDASRS:38P86ZU018, SureChEMBL:SCHEMBL965383, MolPort-035-706-375

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Chemical structure information

SMILES:
CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]1CC[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)[C@@H](C(=O)O)[C@@H](C1(C)C)O)C(=O)O

InChI:
InChI=1S/C30H46O5/c1-16(2)17-10-13-30(25(34)35)15-14-27(5)18(21(17)30)8-9-20-28(27,6)12-11-19-26(3,4)23(31)22(24(32)33)29(19,20)7/h17-23,31H,1,8-15H2,2-7H3,(H,32,33)(H,34,35)/t17-,18+,19-,20-,21+,22+,23-,27+,28+,29-,30-/m0/s1

InChIKey:
WLCHQSHZHFLMJH-VILVJDKQSA-N

DeepSMILES:
CC=C)[C@@H]CC[C@][C@H]5[C@H]CC[C@H][C@@][C@]6C)CC%10)))C)CC[C@@H][C@]6C)[C@@H]C=O)O))[C@@H]C5C)C))O)))))))))))))C=O)O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CC2CCC3C(CCC4C5CCCC5CCC43)C2C1

Scaffold Graph/Node level:
C1CC2CCC3C(CCC4C5CCCC5CCC43)C2C1

Scaffold Graph level:
C1CC2CCC3C(CCC4C5CCCC5CCC43)C2C1

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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: Abeolupane triterpenoids, Lupane triterpenoids

NP-Likeness score: 2.84

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Chemical structure download