Summary

IMPPAT Phytochemical identifier: IMPHY014560

Phytochemical name: Adenostemmoic acid F

Synonymous chemical names:
adenostemmoic acid f

External chemical identifiers:
CID:101532856

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Chemical structure information

SMILES:
OC(=O)[C@]1(C)CCC[C@@]2([C@@H]1CC[C@]13[C@@]2(O)[C@@H]2C[C@H](C1)[C@@]([C@H]3O)(O2)C)C

InChI:
InChI=1S/C20H30O5/c1-16(15(22)23)6-4-7-17(2)12(16)5-8-19-10-11-9-13(20(17,19)24)25-18(11,3)14(19)21/h11-14,21,24H,4-10H2,1-3H3,(H,22,23)/t11-,12-,13+,14-,16-,17-,18+,19+,20-/m1/s1

InChIKey:
SGRXKDSYPFTIOV-ZZITWBARSA-N

DeepSMILES:
OC=O)[C@]C)CCC[C@@][C@@H]6CC[C@][C@@]6O)[C@@H]C[C@H]C6)[C@@][C@H]7O))O5)C))))))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC2C(C1)CCC13CC4CC(OC4C1)C23

Scaffold Graph/Node level:
C1CCC2C(C1)CCC13CC4CC(OC4C1)C23

Scaffold Graph level:
C1CCC2C(C1)CCC13CC4CC(CC4C1)C23

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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, Tetracyclic diterpenoids

NP-Likeness score: 3.131

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Chemical structure download