Basic information
- CAS
120824-03-5- Standard SMILES
CC(=O)O[C@H]1C=C([C@H](C)[C@H]2CC(C)=C(C)C(=O)O2)[C@@]2(C)CC[C@H]3[C@@H](C[C@H]4O[C@]45[C@@H](O)C=CC(=O)[C@]35C)[C@]12O- InChIKey
PLPXOWZTDPJPHC-ISIACCJKSA-N- Molecular formula
- C30H38O8
- Average molar mass
- 526.6 g/mol
- Monoisotopic mass
- 526.25666817
Overview
Withangulatin A is a withanolide.
Names & identifiers
- Preferred name
- Withangulatin A
- IUPAC
- [(1S,2R,6S,7R,9R,11R,12R,13S,16R)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6,12-dihydroxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-4,14-dien-13-yl] acetate
- English name
- withangulatin A
- Molecular formula
- C30H38O8
- Molecular weight
- 526.62
Names & synonyms
Withangulatin A120824-03-5[(1S,2R,6S,7R,9R,11R,12R,13S,16R)-15-[(1S)-1-[(2R)-4,5-Dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6,12-dihydroxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-4,14-dien-13-yl] acetate((1S,2R,6S,7R,9R,11R,12R,13S,16R)-15-((1S)-1-((2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)ethyl)-6,12-dihydroxy-2,16-dimethyl-3-oxo-8-oxapentacyclo(9.7.0.02,7.07,9.012,16)octadeca-4,14-dien-13-yl) acetateRefChem:194914orb1981953CHEMBL4786754SCHEMBL28239891DTXSID60923569CHEBI:168477GLXC-22943HY-N10303
Show more names
PLPXOWZTDPJPHC-ISIACCJKSA-NErgosta-2,16,24-trien-26-oic acid, 15-(acetyloxy)-5,6-epoxy-4,14,22-trihydroxy-1-oxo-, δ-lactone, (4β,5α,6β,15α,22R)-
DA-68705CS-0373796T754834,14-Dihydroxy-1,26-dioxo-5,6:22,26-diepoxyergosta-2,16,24-trien-15-yl acetate(22R)-4beta,14-Dihydroxy-1,26-dioxo-5beta,6beta-5,6:22,26-diepoxyergosta-2,16,24-trien-15alpha-yl acetateErgosta-2,16,24-trien-26-oic acid, 15-(acetyloxy)-5,6-epoxy-4,14,22-trihydroxy-1-oxo-, delta-lactone, (4beta,5alpha,6beta,15alpha,22R)-
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 123 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 4
- Heavy atoms
- 38
- Formal charge
- 0
- Complexity
- 1,230
Physicochemical properties
- form
- Solid
- color
- White to off-white
Chemistry & industry
Applications
DescriptionWithangulatin A is a natural potent antitumor agent, targeting sarco/endoplasmic reticulum calcium-ATPase (SERCA).
UsesWithangulatin A is a selective cyclooxygenase-2 (COX-2) inhibitor. Withangulatin A can be isolated from Physalis angulata L. Withangulatin A has anti-tumor, trypanocidal activity and anti-inflammatory function[1].
Suppliers2 total
浙江珲达生物科技有限公司0571-89903022 18679456698 · [email protected]
广州优南科技有限公司020-82000279 18988941452 · [email protected]
Additional notes
DefinitionChEBI: Withangulatin A is a withanolide.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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