Summary

IMPPAT Phytochemical identifier: IMPHY009640

Phytochemical name: Soyasapogenol E

Synonymous chemical names:
soyasapogenol e

External chemical identifiers:
CID:13632872, ChEMBL:CHEMBL490989, ChEBI:62444, FDASRS:413AYB79AH, SureChEMBL:SCHEMBL396588

---

Chemical structure information

SMILES:
OC[C@@]1(C)[C@@H](O)CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(CC1=O)(C)C)C)C)C

InChI:
InChI=1S/C30H48O3/c1-25(2)16-20-19-8-9-22-27(4)12-11-23(32)28(5,18-31)21(27)10-13-30(22,7)29(19,6)15-14-26(20,3)24(33)17-25/h8,20-23,31-32H,9-18H2,1-7H3/t20-,21+,22+,23-,26+,27-,28+,29+,30+/m0/s1

InChIKey:
FNRBOAGVUNHDIL-LMZUXBMISA-N

DeepSMILES:
OC[C@@]C)[C@@H]O)CC[C@][C@H]6CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6CCCC6=O)))C)C))))C)))))))))C)))))C

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

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCCC2C3=CCC4C5CCCCC5CCC4C3CCC12

Scaffold Graph/Node level:
OC1CCCC2C1CCC1C2CCC2C3CCCCC3CCC21

Scaffold Graph level:
CC1CCCC2C1CCC1C2CCC2C3CCCCC3CCC21

---

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: 3.063

---

Chemical structure download