Diterpenoids

Ajugamarin H1

PHY-NP-02546 · Natural product research catalog

Catalog number	PHY-NP-02546
CAS number	122616-88-0
Molecular formula	C₃₄H₄₈O₁₁
Molecular weight	632.747 g/mol
Chemical class	Diterpenoids
Main reported source	Ajuga ciliata
Purity / assay	Min. 98% Other purity specifications available on inquiry.

Chemical structure

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5 mg	Request quote	To be confirmed	Confirm in quotation
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20 mg	Request quote	To be confirmed	Confirm in quotation
50 mg	Request quote	To be confirmed	Confirm in quotation
100 mg	Request quote	To be confirmed	Confirm in quotation

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Ajugamarin H1 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,4R,4aR,5S,7R,8S,8aR)-5-acetyloxy-4a-(acetyloxymethyl)-7,8-dimethyl-8-[(2S)-2-[(E)-2-methylbut-2-enoyl]oxy-2-(5-oxo-2H-furan-3-yl)ethyl]spiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-1-yl] (2S)-2-methylbutanoate
SMILES	CC[C@H](C)C(=O)O[C@@H]1CC[C@]2(CO2)[C@]3([C@H]1[C@@]([C@@H](C[C@@H]3OC(=O)C)C)(C)C[C@@H](C4=CC(=O)OC4)OC(=O)/C(=C/C)/C)COC(=O)C
InChIKey	YUTIPMUBYJJHKA-LZLNCZMXSA-N
Subclass / scaffold	Colensane and Clerodane diterpenoids
PubChem CID	21629954

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

View additional properties & classification

Ring count	4
Aromatic rings	0
Fraction Csp³	0.735
Synthetic accessibility score	5.91
QED score	0.138
Lipinski rule violations	2
NPClassifier pathway	Terpenoids
NPClassifier superclass	Diterpenoids
NPClassifier class	Colensane and Clerodane diterpenoids
Parent SMILES	C/C=C(\C)C(=O)O[C@@H](C[C@@]1(C)[C@H](C)C[C@H](OC(C)=O)[C@]2(COC(C)=O)[C@@H]1[C@H](OC(=O)[C@@H](C)CC)CC[C@]21CO1)C1=CC(=O)OC1
Parent formula	C₃₄H₄₈O₁₁
Parent molecular weight	632.747
Specified stereocenters	9
Unspecified stereocenters	0

Main reported source	Ajuga ciliata
Reported source families	Lamiaceae

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

View occurrence records & references

LOTUS / Wikidata species	Ajuga ciliata[1]; Ajuga decumbens[1]
All reported source families	Lamiaceae[2]
LOTUS species records	2
LOTUS reference records	2
COCONUT occurrence records	Ajuga ciliata; Ajuga decumbens
COCONUT organism records	2
COCONUT identifier	CNP0242574.2

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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