Summary

IMPPAT Phytochemical identifier: IMPHY002020

Phytochemical name: Aegicerin

Synonymous chemical names:
aegicerin

External chemical identifiers:
CID:15558423, ChEMBL:CHEMBL522394, ZINC:ZINC000034582161

---

Chemical structure information

SMILES:
O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@]23[C@@]1(C)CC(=O)[C@@]1([C@H]3CC(C)(C)CC1)CO2)C)C

InChI:
InChI=1S/C30H48O3/c1-24(2)14-15-29-18-33-30(21(29)16-24)13-9-20-26(5)11-10-22(31)25(3,4)19(26)8-12-27(20,6)28(30,7)17-23(29)32/h19-22,31H,8-18H2,1-7H3/t19-,20+,21+,22-,26-,27+,28-,29+,30-/m0/s1

InChIKey:
HAORCLCFRZGQJZ-FZUFEACKSA-N

DeepSMILES:
O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC[C@@][C@@]6C)CC=O)[C@@][C@H]6CCC)C)CC6)))))CO7))))))))))C)))))C

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

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2C3CCC4CCCCC4C3CCC23OCC12CCCCC23

Scaffold Graph/Node level:
OC1CC2C3CCC4CCCCC4C3CCC23OCC12CCCCC23

Scaffold Graph level:
CC1CC2C3CCC4CCCCC4C3CCC23CCC12CCCCC23

---

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: 3.164

---

Chemical structure download