Summary

IMPPAT Phytochemical identifier: IMPHY014384

Phytochemical name: Adenostemmoic acid A

Synonymous chemical names:
adenostemmoic acid a

External chemical identifiers:
CID:23260136, ZINC:ZINC000098214420

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Chemical structure information

SMILES:
O[C@H]1C[C@@H]2C[C@]3([C@@H]1[C@]1(C)CCC[C@@]([C@H]1CC3)(C)C(=O)O)[C@H](C2=C)O

InChI:
InChI=1S/C20H30O4/c1-11-12-9-13(21)15-18(2)6-4-7-19(3,17(23)24)14(18)5-8-20(15,10-12)16(11)22/h12-16,21-22H,1,4-10H2,2-3H3,(H,23,24)/t12-,13+,14+,15+,16+,18-,19-,20-/m1/s1

InChIKey:
VRVOLALMVUEAHP-HKDRVXNKSA-N

DeepSMILES:
O[C@H]C[C@@H]C[C@][C@@H]6[C@]C)CCC[C@@][C@H]6CC%10)))C)C=O)O))))))))[C@H]C5=C))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CC23CCC4CCCCC4C2CCC1C3

Scaffold Graph/Node level:
CC1CC23CCC4CCCCC4C2CCC1C3

Scaffold Graph level:
CC1CC23CCC4CCCCC4C2CCC1C3

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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: 3.605

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Chemical structure download