Diterpenoids

7-Deacetoxytaxinine J

PHY-NP-03106 · Natural product research catalog

Catalog number	PHY-NP-03106
CAS number	18457-45-9
Molecular formula	C₃₇H₄₆O₁₀
Molecular weight	650.765 g/mol
Chemical class	Diterpenoids
Main reported source	Taxus cuspidata
Purity / assay	Min. 98% Other purity specifications available on inquiry.

Chemical structure

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7-Deacetoxytaxinine J is listed in the Diterpenoids 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	[(1R,2R,3R,5S,8R,9R,10R,13S)-2,9,10,13-tetraacetyloxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (E)-3-phenylprop-2-enoate
SMILES	CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H](C(=C)[C@H]3[C@@H]([C@@H](C2(C)C)C[C@@H]1OC(=O)C)OC(=O)C)OC(=O)/C=C/C4=CC=CC=C4)C)OC(=O)C)OC(=O)C
InChIKey	XBKVZMYBDASNNM-PXJXHGSXSA-N
Subclass / scaffold	Taxane diterpenoids
PubChem CID	14466613

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

View additional properties & classification

Ring count	4
Aromatic rings	1
Fraction Csp³	0.541
Synthetic accessibility score	5.63
QED score	0.157
Lipinski rule violations	2
NPClassifier pathway	Terpenoids
NPClassifier superclass	Diterpenoids
NPClassifier class	Taxane diterpenoids
Parent SMILES	C=C1[C@@H](OC(=O)/C=C/c2ccccc2)CC[C@@]2(C)[C@@H](OC(C)=O)[C@H](OC(C)=O)C3=C(C)[C@@H](OC(C)=O)C[C@@H]([C@@H](OC(C)=O)[C@H]12)C3(C)C
Parent formula	C₃₇H₄₆O₁₀
Parent molecular weight	650.765
Specified stereocenters	8
Unspecified stereocenters	0

Main reported source	Taxus cuspidata
Reported source families	Taxaceae; Mustelidae

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

View occurrence records & references

LOTUS / Wikidata species	Taxus cuspidata[4]; Taxus baccata[1]; Taxus canadensis[1]; Taxus wallichiana[1]
All reported source families	Taxaceae[5]; Mustelidae[1]
Genus / family records	Taxus[1]
LOTUS species records	4
LOTUS reference records	8
COCONUT occurrence records	Taxus; Taxus baccata; Taxus canadensis; Taxus cuspidata; Taxus mairei; Taxus wallichiana; Taxus yunnanensis
COCONUT organism records	7
COCONUT identifier	CNP0095664.2

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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