Summary

IMPPAT Phytochemical identifier: IMPHY007012

Phytochemical name: Panaxadiol

Synonymous chemical names:
panaxadiol

External chemical identifiers:
CID:73498, ChEMBL:CHEMBL491655, ZINC:ZINC000026893090, SureChEMBL:SCHEMBL4401646, MolPort-020-005-744

---

Chemical structure information

SMILES:
O[C@@H]1C[C@@H]2[C@@]3(C)CC[C@@H](C([C@@H]3CC[C@]2([C@]2([C@H]1[C@H](CC2)[C@@]1(C)CCCC(O1)(C)C)C)C)(C)C)O

InChI:
InChI=1S/C30H52O3/c1-25(2)13-9-14-30(8,33-25)19-10-16-29(7)24(19)20(31)18-22-27(5)15-12-23(32)26(3,4)21(27)11-17-28(22,29)6/h19-24,31-32H,9-18H2,1-8H3/t19-,20+,21-,22+,23-,24-,27-,28+,29+,30+/m0/s1

InChIKey:
PVLHOJXLNBFHDX-XHJPDDKBSA-N

DeepSMILES:
O[C@@H]C[C@@H][C@@]C)CC[C@@H]C[C@@H]6CC[C@]%10[C@][C@H]%14[C@H]CC5))[C@@]C)CCCCO6)C)C))))))))C))C)))))C)C))O

Functional groups:
CO, COC

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC(C2CCC3C2CCC2C4CCCCC4CCC23)OC1

Scaffold Graph/Node level:
C1CCC(C2CCC3C2CCC2C4CCCCC4CCC23)OC1

Scaffold Graph level:
C1CCC(C2CCC3C2CCC2C4CCCCC4CCC23)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: Triterpenoids

NP Classifier Class: Dammarane and Protostane triterpenoids

NP-Likeness score: 2.891

---

Chemical structure download