Summary

IMPPAT Phytochemical identifier: IMPHY014386

Phytochemical name: (1R,4S,5R,9R,10S,11S,13S,14S)-11,14-dihydroxy-14-(hydroxymethyl)-5,9-dimethyl-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid

Synonymous chemical names:
adenostemmoic acid d

External chemical identifiers:
CID:23260141, ZINC:ZINC000147121577

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Chemical structure information

SMILES:
OC[C@@]1(O)[C@@H]2C[C@@H]([C@@H]3[C@](C1=O)(C2)CC[C@H]1[C@@]3(C)CCC[C@@]1(C)C(=O)O)O

InChI:
InChI=1S/C20H30O6/c1-17-5-3-6-18(2,16(24)25)13(17)4-7-19-9-11(8-12(22)14(17)19)20(26,10-21)15(19)23/h11-14,21-22,26H,3-10H2,1-2H3,(H,24,25)/t11-,12+,13+,14+,17-,18-,19-,20-/m1/s1

InChIKey:
QDNKMJSMTIFSMN-HUQSQLFPSA-N

DeepSMILES:
OC[C@@]O)[C@@H]C[C@@H][C@@H][C@]C7=O))C6)CC[C@H][C@@]6C)CCC[C@@]6C)C=O)O))))))))))))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2CCC3C4CCCCC4CCC13C2

Scaffold Graph/Node level:
OC1CC2CCC3C4CCCCC4CCC13C2

Scaffold Graph level:
CC1CC2CCC3C4CCCCC4CCC13C2

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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: Kaurane and Phyllocladane diterpenoids, Norkaurane diterpenoids

NP-Likeness score: 3.201

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Chemical structure download