Summary

IMPPAT Phytochemical identifier: IMPHY014387

Phytochemical name: Adenostemmoic acid E

Synonymous chemical names:
adenostemmoic acid e

External chemical identifiers:
CID:23260144, ZINC:ZINC000147122196

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Chemical structure information

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

InChI:
InChI=1S/C20H30O7/c1-16(15(24)25)5-3-6-17(2)12(16)4-7-18-9-11(8-13(22)20(17,18)27)19(26,10-21)14(18)23/h11-13,21-22,26-27H,3-10H2,1-2H3,(H,24,25)/t11-,12-,13+,16-,17-,18+,19-,20-/m1/s1

InChIKey:
DPPVSQWFKIAOLU-SRAADMLKSA-N

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

NP-Likeness score: 2.98

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Chemical structure download