Summary

IMPPAT Phytochemical identifier: IMPHY014419

Phytochemical name: Andropanoside

Synonymous chemical names:
andropanoside

External chemical identifiers:
CID:44575270, ChEMBL:CHEMBL482237, ZINC:ZINC000049872065, FDASRS:Z87B39FVT4, MolPort-039-052-702

---

Chemical structure information

SMILES:
OC[C@H]1O[C@@H](OC[C@]2(C)[C@H](O)CC[C@@]3([C@@H]2CCC(=C)[C@H]3CCC2=CCOC2=O)C)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C26H40O9/c1-14-4-7-18-25(2,16(14)6-5-15-9-11-33-23(15)32)10-8-19(28)26(18,3)13-34-24-22(31)21(30)20(29)17(12-27)35-24/h9,16-22,24,27-31H,1,4-8,10-13H2,2-3H3/t16-,17-,18+,19-,20-,21+,22-,24-,25+,26+/m1/s1

InChIKey:
MEEPUSVTMHGIPC-MVGASCEISA-N

DeepSMILES:
OC[C@H]O[C@@H]OC[C@]C)[C@H]O)CC[C@@][C@@H]6CCC=C)[C@H]6CCC=CCOC5=O)))))))))))))C))))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
C=C(C)C, CC1=CCOC1=O, CO, CO[C@@H](C)OC

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCC2C(COC3CCCCO3)CCCC2C1CCC1=CCOC1=O

Scaffold Graph/Node level:
CC1CCC2C(COC3CCCCO3)CCCC2C1CCC1CCOC1O

Scaffold Graph level:
CC1CCCC1CCC1C(C)CCC2C(CCC3CCCCC3)CCCC12

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Terpene glycosides

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Labdane diterpenoids

NP-Likeness score: 3.255

---

Chemical structure download