Naphthoquinones

Alkannin-beta-hydroxyisovalerate

β-羟基异戊酰阿卡宁

PHY-NP-15121 · Natural product research catalog

Catalog number	PHY-NP-15121
CAS number	87798-74-1
Molecular formula	C₂₁H₂₄O₇
Molecular weight	388.416 g/mol
Chemical class	Naphthoquinones
Main reported source	Arnebia euchroma
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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Product information

Alkannin-beta-hydroxyisovalerate is listed in the Naphthoquinones 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 name	[1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 3-hydroxy-3-methylbutanoate
SMILES	CC(=CCC(C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)OC(=O)CC(C)(C)O)C
InChIKey	MXANJRGHSFELEJ-UHFFFAOYSA-N
Subclass / scaffold	Naphthoquinones
PubChem CID	100203

Computed properties

Exact mass (Da)	388.1522	Predicted LogP	2.8323
Predicted TPSA (Å²)	121.13	H-bond donors	3
H-bond acceptors	7	Rotatable bonds	6

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

View additional properties & classification

Ring count	2
Aromatic rings	1
Fraction Csp³	0.381
Synthetic accessibility score	3.63
QED score	0.389
Lipinski rule violations	0
NPClassifier pathway	Polyketides
NPClassifier superclass	Naphthalenes
NPClassifier class	Naphthoquinones
Parent SMILES	CC(C)=CCC(OC(=O)CC(C)(C)O)C1=CC(=O)c2c(O)ccc(O)c2C1=O
Parent formula	C₂₁H₂₄O₇
Parent molecular weight	388.416
Specified stereocenters	0
Unspecified stereocenters	1

Reported natural occurrence

Main reported source	Arnebia euchroma

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	Arnebia euchroma; Arnebia guttata; Callyspongia siphonella; Dracaena arborea; Echium plantagineum; Eucalyptus coccifera; Lithospermum arvense; Lithospermum erythrorhizon; Onosma paniculata; Onosma paniculatum; Pseudomonas chlororaphis subsp. aurantiaca; Rhizomnium magnifolium; Robinia neomexicana; Rubus arcticus; Strychnos usambarensis; Teucrium gnaphalodes; Umbilicaria polyphylla
COCONUT organism records	17
COCONUT identifier	CNP0180027.1

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

Documents & specifications

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

Request applicable documentation and handling information before ordering or use.