Summary

IMPPAT Phytochemical identifier: IMPHY013197

Phytochemical name: Cantoniensistriol

Synonymous chemical names:
cantoniensistriol

External chemical identifiers:
CID:14335979, ZINC:ZINC000034275568

---

Chemical structure information

SMILES:
O[C@@H]1[C@H](O)C(C)(C)C[C@@H]2[C@@]1(C)CC[C@@]1(C2=CC[C@H]2[C@@]1(C)CC[C@@H]1[C@]2(C)CC[C@@H](C1(C)C)O)C

InChI:
InChI=1S/C30H50O3/c1-25(2)17-19-18-9-10-21-28(6)13-12-22(31)26(3,4)20(28)11-14-30(21,8)29(18,7)16-15-27(19,5)24(33)23(25)32/h9,19-24,31-33H,10-17H2,1-8H3/t19-,20-,21+,22-,23-,24+,27+,28-,29+,30+/m0/s1

InChIKey:
KHUOEBOCRCJBCG-HGLJOERNSA-N

DeepSMILES:
O[C@@H][C@H]O)CC)C)C[C@@H][C@@]6C)CC[C@@]C6=CC[C@H][C@@]6C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O)))))))))))))C

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

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21

Scaffold Graph level:
C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21

---

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: Oleanane triterpenoids

NP-Likeness score: 3.16

---

Chemical structure download