465-99-6
Product Name:
Hederagenin
Formula:
C30H48O4
Synonyms:
3,23-Dihydroxyolean-12-en-28-acid;Astrantiagenin E;Caulosapogenin;Hederagenic acid;Hederagenol
Inquiry
CHEMICAL AND PHYSICAL PROPERTIES
| Collision Cross Section | 210.6 Ų [M+H-H2O]+ [CCS Type: TW, Method: calibrated with polyalanine and drug standards] |
|---|
SAFETY INFORMATION
| Signal word | Warning |
|---|---|
| Pictogram(s) |
 Exclamation Mark Irritant GHS07 |
| GHS Hazard Statements |
H302:Acute toxicity,oral |
| Precautionary Statement Codes |
P264:Wash hands thoroughly after handling. P264:Wash skin thouroughly after handling. P270:Do not eat, drink or smoke when using this product. P501:Dispose of contents/container to..… |
COMPUTED DESCRIPTORS
| Molecular Weight | 472.7 g/mol |
|---|---|
| XLogP3 | 6.8 |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 2 |
| Exact Mass | 472.35526001 g/mol |
| Monoisotopic Mass | 472.35526001 g/mol |
| Topological Polar Surface Area | 77.8 Ų |
| Heavy Atom Count | 34 |
| Formal Charge | 0 |
| Complexity | 908 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 9 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Covalently-Bonded Unit Count | 1 |
| Compound Is Canonicalized | Yes |
PRODUCT INTRODUCTION
description
Hederagenin is a sapogenin that is olean-12-en-28-oic acid substituted by hydroxy groups at positions 3 and 23 (the 3beta stereoisomer). It has a role as a plant metabolite. It is a pentacyclic triterpenoid, a dihydroxy monocarboxylic acid and a sapogenin. It is functionally related to an oleanolic acid. It is a conjugate acid of a hederagenin(1-). It derives from a hydride of an oleanane.