Summary

IMPPAT Phytochemical identifier: IMPHY001921

Phytochemical name: (2R,3R,4S,5S,6R)-2-[[(1R,3aR,4R,5R,7aS)-1-hydroxy-1-(hydroxymethyl)-7a-methyl-5-propan-2-yl-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Synonymous chemical names:
6alpha1012-trihydroxypicrotoxane 10-o-beta-d-glucopyranoside

External chemical identifiers:
CID:11761556, ChEMBL:CHEMBL458760, ZINC:ZINC000036418258

---

Chemical structure information

SMILES:
OC[C@H]1O[C@@H](OC[C@@H]2[C@H](CC[C@]3([C@@H]2CC[C@]3(O)CO)C)C(C)C)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C21H38O8/c1-11(2)12-4-6-20(3)14(5-7-21(20,27)10-23)13(12)9-28-19-18(26)17(25)16(24)15(8-22)29-19/h11-19,22-27H,4-10H2,1-3H3/t12-,13-,14-,15-,16-,17+,18-,19-,20+,21+/m1/s1

InChIKey:
NSBVLCNEJFYMMI-MQXSHROSSA-N

DeepSMILES:
OC[C@H]O[C@@H]OC[C@@H][C@H]CC[C@][C@@H]6CC[C@]5O)CO))))))C))))CC)C))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
CO, CO[C@@H](C)OC

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC(OCC2CCCC3CCCC32)OC1

Scaffold Graph/Node level:
C1CCC(OCC2CCCC3CCCC32)OC1

Scaffold Graph level:
C1CCC(CCC2CCCC3CCCC32)CC1

---

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: Sesquiterpenoids

NP Classifier Class: Copacamphane sesquiterpenoids

NP-Likeness score: 2.577

---

Chemical structure download