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CAS 101236-51-5 Kushenol M molecular structure lightbox
CAS RN: 101236-51-5

Kushenol M

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Batchno.20251209 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS101236-51-5
  • Purity/Analytical Methods: >99.0%
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101236-51-5 / (2R,3R)-2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-(3-methylbut-2-enyl)-8-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-2,3-dihydrochromen-4-one

Kushenol M | (2R,3R)-2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-(3-methylbut-2-enyl)-8-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-2,3-dihydrochromen-4-one | (2R,3R)-2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-(3-methylbut-2-enyl)-8-((2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl)-2,3-dihydrochromen-4-one

Standard CAS: 101236-51-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
101236-51-5
Multi CAS
Yes
Molecular Formula
C30H36O7
Molecular Weight
508.600000
Exact Mass
508.246103
SMILES
CC(=CCC1=C(C(=C2C(=C1O)C(=O)[C@@H]([C@H](O2)C3=C(C=C(C=C3)O)O)O)C[C@@H](CC=C(C)C)C(=C)C)O)C
InChI
InChI=1S/C30H36O7/c1-15(2)7-9-18(17(5)6)13-22-25(33)21(11-8-16(3)4)26(34)24-27(35)28(36)30(37-29(22)24)20-12-10-19(31)14-23(20)32/h7-8,10,12,14,18,28,30-34,36H,5,9,11,13H2,1-4,6H3/t18-,28+,30-/m1/s1
InChIKey
AMIPWEKLJVRITL-XRRXVPKJSA-N
Synonyms
Kushenol M (2R,3R)-2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-(3-methylbut-2-enyl)-8-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-2,3-dihydrochromen-4-one (2R,3R)-2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-(3-methylbut-2-enyl)-8-((2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl)-2,3-dihydrochromen-4-one RefChem:151552 4H-1-Benzopyran-4-one, 2-(2,4-dihydroxyphenyl)-2,3-dihydro-3,5,7-trihydroxy-6-(3-methyl-2-butenyl)-8-(5-methyl-2-(1-methylethenyl)-4-hexenyl)-, (2R-(2alpha,3beta,8(R*)))-

Computed Properties

Structural Parameters

Heavy atom count
37
Aromatic heavy atom count
12
Fraction Csp3
0.37
Rotatable bonds
8
H-bond acceptors
7
H-bond donors
5
Molar refractivity
142.44
TPSA
127.45

LogP / Solubility

WLOGP
5.79
MLOGP
5.13
XLogP3
7.2
Consensus LogP
6.04
Log S (ESOL)
-6.35
Class (ESOL)
Insoluble
Log S (Ali)
-7.91
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.73
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.71

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.56
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5

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