Triterpenoids

Dehydrobruceine A

去氢鸦胆子素A

PHY-NP-01426 · Natural product research catalog

Catalog number	PHY-NP-01426
CAS number	73435-47-9
Molecular formula	C₂₆H₃₂O₁₁
Molecular weight	520.531 g/mol
Chemical class	Triterpenoids
Main reported source	Amycolatopsis azurea
Purity / assay	Min. 98% Other purity specifications available on inquiry.

Chemical structure

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100 mg	Request quote	To be confirmed	Confirm in quotation

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Dehydrobruceine A 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.

IUPAC name	methyl (1R,2S,3R,6R,13S,14R,15R,16S,17R)-11,15,16-trihydroxy-9,13-dimethyl-3-(3-methylbutanoyloxy)-4,10-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadeca-8,11-diene-17-carboxylate
SMILES	CC1=C2C[C@@H]3[C@@]45CO[C@]([C@@H]4[C@H](C(=O)O3)OC(=O)CC(C)C)([C@H]([C@@H]([C@@H]5[C@]2(C=C(C1=O)O)C)O)O)C(=O)OC
InChIKey	RHISAUJYNIABND-ADYUVLBCSA-N
Subclass / scaffold	Quassinoids
PubChem CID	44584513

Calculated values from the supplied dataset; not measured batch specifications.

View additional properties & classification

Ring count	5
Aromatic rings	0
Fraction Csp³	0.692
Synthetic accessibility score	6.42
QED score	0.349
Lipinski rule violations	2
NPClassifier pathway	Terpenoids
NPClassifier superclass	Triterpenoids
NPClassifier class	Quassinoids
Parent SMILES	COC(=O)[C@]12OC[C@@]34[C@@H](CC5=C(C)C(=O)C(O)=C[C@]5(C)[C@H]3[C@@H](O)[C@@H]1O)OC(=O)[C@H](OC(=O)CC(C)C)[C@@H]24
Parent formula	C₂₆H₃₂O₁₁
Parent molecular weight	520.531
Specified stereocenters	9
Unspecified stereocenters	0

Main reported source	Amycolatopsis azurea

Reported natural occurrence does not establish the manufacturing origin of the supplied material.

View occurrence records & references

LOTUS species records	0
LOTUS reference records	0
COCONUT occurrence records	Amycolatopsis azurea; Aplysina cauliformis; Asplenium normale; 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 records	21
COCONUT identifier	CNP0279944.2

Records are inherited from the supplied dataset and are not independently verified. Taxonomic names may include synonyms.

Certificate of analysis (COA)	Batch-specific COA available on request; no PDF published yet
Safety data sheet (SDS)	Not yet published
Storage / solubility	Product-specific conditions to be confirmed
Shipping	Confirmed with the quotation

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