Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID006217

Phytochemical name: Centipedic acid

Synonymous chemical names:
centipedic acid

External chemical identifiers:
CID:CID_5466638, ChEMBL:CHEMBL1989337, ZINC:ZINC000001626251

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Chemical structure information

SMILES:
C/C(=C\CCc1cocc1)/CC/C=C(\C(=O)O)/CCC=C(C)C

InChI:
InChI=1S/C20H28O3/c1-16(2)7-4-11-19(20(21)22)12-6-9-17(3)8-5-10-18-13-14-23-15-18/h7-8,12-15H,4-6,9-11H2,1-3H3,(H,21,22)/b17-8+,19-12-

InChIKey:
UKHQJOTZHQQZBX-BAOHTXIFSA-N

DeepSMILES:
C/C=C\CCccocc5))))))))/CC/C=C\C=O)O))/CCC=CC)C

Functional groups:
C/C=C(\C)C, coc, C/C=C(/C)C(=O)O, CC=C(C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccoc1

Scaffold Graph/Node level:
C1CCOC1

Scaffold Graph level:
C1CCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Sesquiterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Phytane diterpenoids

NP-Likeness score: 2.238

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Chemical structure download