Summary

IMPPAT Phytochemical identifier: IMPHY007816

Phytochemical name: Ciliaric acid

Synonymous chemical names:
ciliaric, ciliaric acid

External chemical identifiers:
CID:101316716, ZINC:ZINC000238772690

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Chemical structure information

SMILES:
O[C@@H]1C[C@H]2[C@@]([C@H]3[C@@]41C[C@@H]1[C@](C4)([C@@H]1C3)C)(C)CCC[C@@]2(C)C(=O)O

InChI:
InChI=1S/C20H30O3/c1-17-5-4-6-18(2,16(22)23)13(17)8-15(21)20-9-12-11(7-14(17)20)19(12,3)10-20/h11-15,21H,4-10H2,1-3H3,(H,22,23)/t11-,12+,13+,14+,15-,17-,18-,19-,20-/m1/s1

InChIKey:
REFPIPGRFRVTDA-UXFRUBCJSA-N

DeepSMILES:
O[C@@H]C[C@H][C@@][C@H][C@]6C[C@@H][C@]C5)[C@@H]3C7))C))))))C)CCC[C@@]6C)C=O)O

Functional groups:
CC(=O)O, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC2C(C1)CCC13CC4C(CC21)C4C3

Scaffold Graph/Node level:
C1CCC2C(C1)CCC13CC4C(CC21)C4C3

Scaffold Graph level:
C1CCC2C(C1)CCC13CC4C(CC21)C4C3

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Diterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Trachylobane diterpenoids

NP-Likeness score: 3.334

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Chemical structure download