Summary

IMPPAT Phytochemical identifier: IMPHY014370

Phytochemical name: Adenostemmoic acid B

Synonymous chemical names:
adenostemmoic acid b

External chemical identifiers:
CID:21672519, ZINC:ZINC000165978271

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Chemical structure information

SMILES:
C=C1[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/C20H28O5/c1-11-12-9-14(21)20(25)18(3)7-4-6-17(2,16(23)24)13(18)5-8-19(20,10-12)15(11)22/h12-14,21,25H,1,4-10H2,2-3H3,(H,23,24)/t12-,13-,14+,17-,18-,19+,20-/m1/s1

InChIKey:
UVEPVLCUQGRNSH-WPUCUGSTSA-N

DeepSMILES:
C=C[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:
C=C(C)C(C)=O, CC(=O)O, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C(=O)C23CCC4CCCCC4C2CCC1C3

Scaffold Graph/Node level:
CC1C2CCC3C4CCCCC4CCC3(C2)C1O

Scaffold Graph level:
CC1C2CCC3C4CCCCC4CCC3(C2)C1C

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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: 3.157

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Chemical structure download