Chalcones

8-[(1S,5R,6S)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3-hydroxy-3-methylbutyl)chromen-4-one

桑白皮素D

PHY-NP-06652 · Natural product research catalog

Catalog number	PHY-NP-06652
CAS number	78277-79-9
Molecular formula	C₄₀H₃₈O₁₂
Molecular weight	710.732 g/mol
Chemical class	Chalcones
Main reported source	Morus alba
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
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100 mg	Request quote	To be confirmed	Confirm in quotation

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Product information

8-[(1S,5R,6S)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3-hydroxy-3-methylbutyl)chromen-4-one is listed in the Chalcones 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	8-[(1S,5R,6S)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3-hydroxy-3-methylbutyl)chromen-4-one
SMILES	CC1=C[C@@H]([C@H]([C@@H](C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C=C(C=C3)O)O)C4=C(C=C(C5=C4OC(=C(C5=O)CCC(C)(C)O)C6=C(C=C(C=C6)O)O)O)O
InChIKey	PYXAHGLTSLDDJH-SECNDIFOSA-N
Subclass / scaffold	Chalcones Flavones
PubChem CID	162856216

Computed properties

Exact mass (Da)	710.2363	Predicted LogP	6.5248
Predicted TPSA (Å²)	229.35	H-bond donors	9
H-bond acceptors	12	Rotatable bonds	8

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

View additional properties & classification

Ring count	6
Aromatic rings	5
Fraction Csp³	0.25
Synthetic accessibility score	4.66
QED score	0.062
Lipinski rule violations	4
NPClassifier pathway	Shikimates and Phenylpropanoids
NPClassifier superclass	Flavonoids
NPClassifier class	Chalcones；Flavones
Parent SMILES	CC1=C[C@H](c2c(O)cc(O)c3c(=O)c(CCC(C)(C)O)c(-c4ccc(O)cc4O)oc23)[C@@H](C(=O)c2ccc(O)cc2O)[C@H](c2ccc(O)cc2O)C1
Parent formula	C₄₀H₃₈O₁₂
Parent molecular weight	710.732
Specified stereocenters	3
Unspecified stereocenters	0

Reported natural occurrence

Main reported source	Morus alba

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	Morus alba; Morus spp.
COCONUT organism records	2
COCONUT identifier	CNP0119022.1

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.

8-[(1S,5R,6S)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3-hydroxy-3-methylbutyl)chromen-4-one

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Product information

Names & identifiers

Computed properties

Reported natural occurrence

Documents & specifications

Related compounds

2-(3-((1S,5R,6S)-6-(2,4-Dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methyl-2-cyclohexen-1-yl)-2,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3-methyl-2-buten-1-yl)-4H-1-benzopyran-4-one

Kuwanon G

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((2R,3S,4S,5R,6S)-6-(3,5-Dihydroxy-2-(3-(4-hydroxyphenyl)propanoyl)phenoxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)methyl (E)-3-(4-hydroxy-3-methoxyphenyl)acrylate

(2,4-dihydroxyphenyl)-[(1S,2S,6R)-6-(2,4-dihydroxyphenyl)-2-[4-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-2,6-dihydroxyphenyl]-4-methylcyclohex-3-en-1-yl]methanone

(2E)-1-(2,6-Dihydroxy-4-methoxyphenyl)-3-(4-methoxyphenyl)-2-propen-1-one