CAS RN: 105330-59-4
(2R,3S)-3,4-Dihydro-2-(3-hydroxy-4-methoxyphenyl)-5,7-dimethoxy-2H-1-benzopyran-3-ol
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS105330-59-4
- Purity/Analytical Methods: >99.0%
105330-59-4 / 2-(3-hydroxy-4-methoxyphenyl)-5,7-dimethoxy-3,4-dihydro-2H-chromen-3-ol
Catechin 5,7,4'-trimethyl ether | (2R,3S)-3,4-DIHYDRO-2-(3-HYDROXY-4-METHOXYPHENYL)-5,7-DIMETHOXY-2H-1-BENZOPYRAN-3-OL | 2H-1-Benzopyran-3-ol, 3,4-dihydro-2-(3-hydroxy-4-methoxyphenyl)-5,7-dimethoxy-, (2R-trans)-
Basic Information
CAS
105330-59-4
Multi CAS
Yes
Molecular Formula
C18H20O6
Molecular Weight
332.300000
Exact Mass
332.125988
SMILES
COC1=C(C=C(C=C1)C2C(CC3=C(O2)C=C(C=C3OC)OC)O)O
InChI
InChI=1S/C18H20O6/c1-21-11-7-16(23-3)12-9-14(20)18(24-17(12)8-11)10-4-5-15(22-2)13(19)6-10/h4-8,14,18-20H,9H2,1-3H3
InChIKey
WCBCDLSKTYUDDL-UHFFFAOYSA-N
Synonyms
Catechin 5,7,4'-trimethyl ether
(2R,3S)-3,4-DIHYDRO-2-(3-HYDROXY-4-METHOXYPHENYL)-5,7-DIMETHOXY-2H-1-BENZOPYRAN-3-OL
2H-1-Benzopyran-3-ol, 3,4-dihydro-2-(3-hydroxy-4-methoxyphenyl)-5,7-dimethoxy-, (2R-trans)-
ULN9RE2LGJ
orb1683466
Physical Properties
Melting Point
125 °C
Physical Description
Solid
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
12
Fraction Csp3
0.33
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
2
Molar refractivity
87.28
TPSA
77.38
LogP / Solubility
WLOGP
2.46
MLOGP
2.18
XLogP3
1.3
Consensus LogP
1.98
Log S (ESOL)
-3.55
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.06
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.34
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3.5
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