Summary

IMPPAT Phytochemical identifier: IMPHY007157

Phytochemical name: Costic acid

Synonymous chemical names:
costic acid

External chemical identifiers:
CID:6451579, ChEMBL:CHEMBL486398, ZINC:ZINC000033985877, FDASRS:6109CN8DDD, MolPort-035-706-217

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Chemical structure information

SMILES:
C=C1CCC[C@]2([C@H]1C[C@@H](CC2)C(=C)C(=O)O)C

InChI:
InChI=1S/C15H22O2/c1-10-5-4-7-15(3)8-6-12(9-13(10)15)11(2)14(16)17/h12-13H,1-2,4-9H2,3H3,(H,16,17)/t12-,13+,15-/m1/s1

InChIKey:
UJQGVDNQDFTTLZ-VNHYZAJKSA-N

DeepSMILES:
C=CCCC[C@][C@H]6C[C@@H]CC6))C=C)C=O)O))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCCC2CCCCC12

Scaffold Graph/Node level:
CC1CCCC2CCCCC12

Scaffold Graph level:
CC1CCCC2CCCCC12

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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: Sesquiterpenoids

NP Classifier Class: Eudesmane sesquiterpenoids

NP-Likeness score: 2.84

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Chemical structure download