Summary

IMPPAT Phytochemical identifier: IMPHY007411

Phytochemical name: 15,16-Dihydro-15-methoxy-16-oxohardwickiic acid

Synonymous chemical names:
15-methoxy-16-oxo-15,16h-hardwickiic acid, hardwickiic acid, 15-methoxy-16-oxo-15,16h-

External chemical identifiers:
CID:91884914, MolPort-035-705-813

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Chemical structure information

SMILES:
COC1C=C(C(=O)O1)CC[C@@]1(C)[C@H](C)CC[C@@]2([C@@H]1CCC=C2C(=O)O)C

InChI:
InChI=1S/C21H30O5/c1-13-8-10-21(3)15(18(22)23)6-5-7-16(21)20(13,2)11-9-14-12-17(25-4)26-19(14)24/h6,12-13,16-17H,5,7-11H2,1-4H3,(H,22,23)/t13-,16-,17?,20+,21+/m1/s1

InChIKey:
LKCDRCCSEGFFNK-CULFUZIZSA-N

DeepSMILES:
COCC=CC=O)O5))CC[C@@]C)[C@H]C)CC[C@@][C@@H]6CCC=C6C=O)O)))))))C

Functional groups:
CC=C(C)C(=O)O, COC1C=C(C)C(=O)O1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OCC=C1CCC1CCCC2C=CCCC21

Scaffold Graph/Node level:
OC1OCCC1CCC1CCCC2CCCCC21

Scaffold Graph level:
CC1CCCC1CCC1CCCC2CCCCC21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Terpene lactones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Colensane and Clerodane diterpenoids

NP-Likeness score: 3.394

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Chemical structure download