Summary

IMPPAT Phytochemical identifier: IMPHY000234

Phytochemical name: Elaeodendradiol

Synonymous chemical names:
elaeodendradiol

External chemical identifiers:
CID:102239754, ZINC:ZINC000238740598

---

Chemical structure information

SMILES:
OC[C@]12CC[C@@]3([C@]([C@H]2CC[C@]2([C@H]1CCC(=O)[C@@H]2C)C)(C)CC[C@@]1([C@H]3CC(C)(C)CC1)O)C

InChI:
InChI=1S/C29H48O3/c1-19-20(31)7-8-21-25(19,4)10-9-22-26(5)13-16-29(32)15-11-24(2,3)17-23(29)27(26,6)12-14-28(21,22)18-30/h19,21-23,30,32H,7-18H2,1-6H3/t19-,21+,22+,23-,25+,26+,27-,28+,29-/m0/s1

InChIKey:
AIQJDOOXLAFSGP-HTCMXLRCSA-N

DeepSMILES:
OC[C@@]CC[C@@][C@][C@H]6CC[C@][C@H]%10CCC=O)[C@@H]6C))))))C)))))C)CC[C@@][C@H]6CCC)C)CC6)))))O)))))C

Functional groups:
CC(C)=O, CO

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1

Scaffold Graph/Node level:
OC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1

Scaffold Graph level:
CC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1

---

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: Friedelane triterpenoids

NP-Likeness score: 2.723

---

Chemical structure download