Demethylzeylasteral

Chemical Information
Demethylzeylasteral is a carbopolycyclic compound with formula C29H36O6, originally isolated from Tripterygium wilfordii. It has a role as an EC 2.4.1.17 (glucuronosyltransferase) inhibitor, an immunosuppressive agent, an anti-inflammatory agent, a nephroprotective agent and a plant metabolite. It is a member of benzenediols, an arenecarbaldehyde, a carbopolycyclic compound, an oxo monocarboxylic acid, a cyclic ketone and an enone.
| CAS Number | 107316-88-1 |
| PubChem CID | 10322911 |
| IUPAC Name | (2R,4aS,6aR,6aS,14aS,14bR)-9-formyl-10,11-dihydroxy-2,4a,6a,6a,14a-pentamethyl-8-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid |
| Molecular Formula | C29H36O6 |
| Molecular Weight | 480.6 |
| XLogP | 6.2 |
| Topological Polar Surface Area | 112 |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 2 |
| Heavy Atom Count | 35 |
| Formal Charge | 0 |
| Complexity | 1000 |
| Property | Value |
|---|---|
| Molecular Weight | 480.6 |
| XLogP3 | 6.2 |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 2 |
| Exact Mass | 480.25118886 |
| Monoisotopic Mass | 480.25118886 |
| Topological Polar Surface Area | 112 Ų |
| Heavy Atom Count | 35 |
| Formal Charge | 0 |
| Complexity | 1000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 6 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Covalently-Bonded Unit Count | 1 |
| Compound Is Canonicalized | Yes |
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