Summary

IMPPAT Phytochemical identifier: IMPHY010011

Phytochemical name: 2alpha-Acetoxyhardwickiic acid

Synonymous chemical names:
2α-acetoxyhardwickiic acid

External chemical identifiers:
CID:100980004, ZINC:ZINC000238781919

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Chemical structure information

SMILES:
CC(=O)O[C@H]1C=C(C(=O)O)[C@]2([C@H](C1)[C@@](C)(CCc1cocc1)[C@@H](CC2)C)C

InChI:
InChI=1S/C22H30O5/c1-14-5-8-22(4)18(20(24)25)11-17(27-15(2)23)12-19(22)21(14,3)9-6-16-7-10-26-13-16/h7,10-11,13-14,17,19H,5-6,8-9,12H2,1-4H3,(H,24,25)/t14-,17+,19-,21+,22+/m1/s1

InChIKey:
YIWQRXOLZOSKOP-POUUYTLGSA-N

DeepSMILES:
CC=O)O[C@H]C=CC=O)O))[C@][C@H]C6)[C@@]C)CCccocc5)))))))[C@@H]CC6))C))))C

Functional groups:
CC(=O)OC, CC=C(C)C(=O)O, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2CCCC(CCc3ccoc3)C2CC1

Scaffold Graph/Node level:
C1CCC2C(C1)CCCC2CCC1CCOC1

Scaffold Graph level:
C1CCC(CCC2CCCC3CCCCC32)C1

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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: Colensane and Clerodane diterpenoids

NP-Likeness score: 2.881

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Chemical structure download