3,24-Dihydroxy-12-oleanen-22-one
PubChem CID: 13632870
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 3,24-Dihydroxy-12-oleanen-22-one, 3,23-Dihydroxy-(3beta,4beta)-Olean-12-en-22-one |
|---|---|
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 33.0 |
| Description | Constituent of soya bean (Glycine max). Soyasapogenol E is found in many foods, some of which are sapodilla, strawberry guava, purple mangosteen, and napa cabbage. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 889.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 10-hydroxy-9-(hydroxymethyl)-2,2,4a,6a,6b,9,12a-heptamethyl-3,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picen-4-one |
| Nih Violation | False |
| Class | Prenol lipids |
| Xlogp | 6.6 |
| Superclass | Lipids and lipid-like molecules |
| Is Pains | False |
| Subclass | Triterpenoids |
| Molecular Formula | C30H48O3 |
| Inchi Key | FNRBOAGVUNHDIL-UHFFFAOYSA-N |
| Rotatable Bond Count | 1.0 |
| Synonyms | 3,23-Dihydroxy-(3beta,4beta)-olean-12-en-22-one, 3,24-Dihydroxy-12-oleanen-22-one, Olean-12-en-22-one, 3,23-dihydroxy-, (3beta,4beta)-, Soyasapogenol E |
| Compound Name | 3,24-Dihydroxy-12-oleanen-22-one |
| Kingdom | Organic compounds |
| Exact Mass | 456.36 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 456.36 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 456.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| 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 |
| Smiles | CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CCC2(C(=O)C1)C)C)C)(C)CO)O)C)C |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Glycine Max (Plant) Rel Props:Source_db:fooddb_chem_all