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Home / Natural products / Methyl (11beta,12alpha,15beta)-15-(((2E)-4-(acetyloxy)-3,4-dimethyl-1-oxo-2-penten-1-yl)oxy)-13,20-epoxy-3,11,12-trihydroxy-2,16-dioxopicras-3-en-21-oate
Chemical structure of Methyl (11beta,12alpha,15beta)-15-(((2E)-4-(acetyloxy)-3,4-dimethyl-1-oxo-2-penten-1-yl)oxy)-13,20-epoxy-3,11,12-trihydroxy-2,16-dioxopicras-3-en-21-oate
Triterpenoids

Methyl (11beta,12alpha,15beta)-15-(((2E)-4-(acetyloxy)-3,4-dimethyl-1-oxo-2-penten-1-yl)oxy)-13,20-epoxy-3,11,12-trihydroxy-2,16-dioxopicras-3-en-21-oate

鸦胆亭醇

PHY-NP-01430 · Natural product research catalog

Catalog numberPHY-NP-01430
CAS number53729-52-5
Molecular formulaC30H38O13
Molecular weight606.621 g/mol
Chemical classTriterpenoids
Purity / assayConfirmed in quotation and batch COA

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Product information

Methyl (11beta,12alpha,15beta)-15-(((2E)-4-(acetyloxy)-3,4-dimethyl-1-oxo-2-penten-1-yl)oxy)-13,20-epoxy-3,11,12-trihydroxy-2,16-dioxopicras-3-en-21-oate is listed in the Triterpenoids section of the Phytide Bio research catalog. Standard pack sizes are 5, 10, 20, 50 and 100 mg.

For research use only. Not for human or veterinary use, diagnosis or treatment.

Names & identifiers

IUPAC namemethyl (1R,2S,3R,6R,8R,13S,14R,15R,16S,17S)-3-[(E)-4-acetyloxy-3,4-dimethylpent-2-enoyl]oxy-10,15,16-trihydroxy-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate
SMILESCC1=C(C(=O)C[C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@]([C@@H]4[C@H](C(=O)O3)OC(=O)/C=C(\C)/C(C)(C)OC(=O)C)(OC5)C(=O)OC)O)O)C)O
InChIKeySREUSBYRKOPNJK-AJPRWBMOSA-N
Subclass / scaffoldQuassinoids
PubChem CID5281305

Computed properties & structure classification

Exact mass (Da)606.2312Predicted LogP0.8388
Predicted TPSA (Ų)192.19H-bond donors3
H-bond acceptors13Rotatable bonds5
Ring count5Aromatic rings0
Fraction Csp³0.7Synthetic accessibility score6.69
QED score0.227Lipinski rule violations2
NPClassifier pathwayTerpenoidsNPClassifier superclassTriterpenoids
NPClassifier classQuassinoidsParent SMILESCOC(=O)[C@@]12OC[C@]34[C@H]([C@@H](O)[C@@H]1O)[C@@]1(C)CC(=O)C(O)=C(C)[C@@H]1C[C@H]3OC(=O)[C@H](OC(=O)/C=C(\C)C(C)(C)OC(C)=O)[C@@H]24
Parent formulaC30H38O13Parent molecular weight606.621
Specified stereocenters10Unspecified stereocenters0

Structure-derived values from the supplied dataset; not measured batch specifications or experimentally verified activity.

Reported natural occurrence

Main reported sourceBrucea javanica
LOTUS / Wikidata speciesBrucea javanica(鸦胆子)[5]
Source familiesSimaroubaceae[1]
LOTUS species records1
LOTUS reference records5
COCONUT occurrence recordsAmycolatopsis azurea；Aplysina cauliformis；Asplenium normale；Brucea antidysenterica；Brucea javanica；Carpobrotus edulis；Castanea crenata；Centrolobium tomentosum；Cephalonomia gallicola；Ceratophyllum submersum；Chelidonura fulvipunctata；Dracocephalum kotschyi；Lippia carviodora；Myrica nana；Oecophylla smaragdina；Parmelia metastrigosa；Pneumatospora obcoronata；Psilostrophe cooperi；Sideritis tragoriganum；Solanum jamaicense；Trifolium alexandrinum；Yponomeuta malinellus
COCONUT organism records22
COCONUT identifierCNP0418001.3

Occurrence records are inherited from the supplied dataset. They do not establish manufacturing origin, batch traceability or independent literature verification. Taxonomic names may include synonyms.

Structure resources

Download structure · SDF ↓Download structure image ↓View PubChem record ↗

Structure files describe the catalog record. They are not COA, SDS or evidence of batch quality.

Documents & specifications

Certificate of analysis (COA)Batch-specific document pending; not available in this preview
Safety data sheet (SDS)Not yet published
Storage / solubilityProduct-specific conditions to be confirmed
ShippingConfirmed with the quotation

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