Summary

IMPPAT Phytochemical identifier: IMPHY000147

Phytochemical name: (20S)-Protopanaxadiol

Synonymous chemical names:
20(s) protopanaxadiol, 20s-protopanaxadiol

External chemical identifiers:
CID:11213350, ChEMBL:CHEMBL375563, ChEBI:75950, ZINC:ZINC000008740122, FDASRS:MR8AEF5T1N, SureChEMBL:SCHEMBL12935864, MolPort-029-945-682

---

Chemical structure information

SMILES:
CC(=CCC[C@@]([C@H]1CC[C@@]2([C@@H]1[C@H](O)C[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)(O)C)C

InChI:
InChI=1S/C30H52O3/c1-19(2)10-9-14-30(8,33)20-11-16-29(7)25(20)21(31)18-23-27(5)15-13-24(32)26(3,4)22(27)12-17-28(23,29)6/h10,20-25,31-33H,9,11-18H2,1-8H3/t20-,21+,22-,23+,24-,25-,27-,28+,29+,30-/m0/s1

InChIKey:
PYXFVCFISTUSOO-HKUCOEKDSA-N

DeepSMILES:
CC=CCC[C@@][C@H]CC[C@@][C@@H]5[C@H]O)C[C@H][C@@]6C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O)))))))))))))C)))))O)C)))))C

Functional groups:
CC=C(C)C, CO

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC2C(C1)CCC1C3CCCC3CCC21

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1C3CCCC3CCC21

Scaffold Graph level:
C1CCC2C(C1)CCC1C3CCCC3CCC21

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Triterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Dammarane and Protostane triterpenoids

NP-Likeness score: 3.146

---

Chemical structure download