Summary

IMPPAT Phytochemical identifier: IMPHY014394

Phytochemical name: Adenostemmoic acid G

Synonymous chemical names:
adenostemmoic acid g

External chemical identifiers:
CID:25090692, ZINC:ZINC000197843321

---

Chemical structure information

SMILES:
OC[C@@]12O[C@H]3C[C@@H]1C[C@@]1([C@@H]2O)[C@@H]3[C@]2(C)CCC[C@@]([C@H]2CC1)(C)C(=O)O

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

InChIKey:
UBYHEQLEEXWURW-HSJBFBDPSA-N

DeepSMILES:
OC[C@@]O[C@H]C[C@@H]5C[C@@][C@@H]8O))[C@@H]6[C@]C)CCC[C@@][C@H]6CC%10)))C)C=O)O

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

---

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

---

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: Tetracyclic diterpenoids

NP-Likeness score: 3.542

---

Chemical structure download