Summary

IMPPAT Phytochemical identifier: IMPHY005440

Phytochemical name: Protopanaxatriol

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

External chemical identifiers:
CID:11468733, ChEMBL:CHEMBL255683, ChEBI:75951, ZINC:ZINC000043606386, FDASRS:ZMK19P3WMP, SureChEMBL:SCHEMBL12935862, MolPort-020-005-760

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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)C[C@@H]([C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)O)C)(O)C)C

InChI:
InChI=1S/C30H52O4/c1-18(2)10-9-13-30(8,34)19-11-15-28(6)24(19)20(31)16-22-27(5)14-12-23(33)26(3,4)25(27)21(32)17-29(22,28)7/h10,19-25,31-34H,9,11-17H2,1-8H3/t19-,20+,21-,22+,23-,24-,25-,27+,28+,29+,30-/m0/s1

InChIKey:
SHCBCKBYTHZQGZ-CJPZEJHVSA-N

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

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

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Molecular scaffolds

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

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1C3CCCC3CCC21

Scaffold Graph level:
C1CCC2C(C1)CCC1C3CCCC3CCC21

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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: 3.367

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Chemical structure download