Summary

IMPPAT Phytochemical identifier: IMPHY001952

Phytochemical name: Ilicic acid

Synonymous chemical names:
ilicic acid

External chemical identifiers:
CID:11876195, ChEMBL:CHEMBL408129, ZINC:ZINC000004082188, MolPort-001-740-815

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Chemical structure information

SMILES:
C=C([C@@H]1CC[C@@]2([C@@H](C1)[C@](C)(O)CCC2)C)C(=O)O

InChI:
InChI=1S/C15H24O3/c1-10(13(16)17)11-5-8-14(2)6-4-7-15(3,18)12(14)9-11/h11-12,18H,1,4-9H2,2-3H3,(H,16,17)/t11-,12-,14-,15-/m1/s1

InChIKey:
FXKCXGBBUBCRPU-QHSBEEBCSA-N

DeepSMILES:
C=C[C@@H]CC[C@@][C@@H]C6)[C@]C)O)CCC6)))))C)))))C=O)O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC2CCCCC2C1

Scaffold Graph/Node level:
C1CCC2CCCCC2C1

Scaffold Graph level:
C1CCC2CCCCC2C1

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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: 2.85

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Chemical structure download