CAS RN: 107585-75-1
3′-Hydroxy-3,9-dihydroeucomin
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS107585-75-1
- Purity/Analytical Methods: >99.0%
107585-75-1 / 5,7-dihydroxy-3-[(3-hydroxy-4-methoxyphenyl)methyl]-2,3-dihydrochromen-4-one
3'-Hydroxy-3,9-dihydroeucomin | 3-(3-Hydroxy-4-methoxybenzyl)-5,7-dihydroxychroman-4-one | 2,3-Dihydro-5,7-dihydroxy-3-[(3-hydroxy-4-methoxyphenyl)methyl]-4H-1-benzopyran-4-one
Basic Information
CAS
107585-75-1
Multi CAS
No
Molecular Formula
C17H16O6
Molecular Weight
316.300000
Exact Mass
316.094688
SMILES
COC1=C(C=C(C=C1)CC2COC3=CC(=CC(=C3C2=O)O)O)O
InChI
InChI=1S/C17H16O6/c1-22-14-3-2-9(5-12(14)19)4-10-8-23-15-7-11(18)6-13(20)16(15)17(10)21/h2-3,5-7,10,18-20H,4,8H2,1H3
InChIKey
WIBOONWRYQFYQJ-UHFFFAOYSA-N
Synonyms
3'-Hydroxy-3,9-dihydroeucomin
3-(3-Hydroxy-4-methoxybenzyl)-5,7-dihydroxychroman-4-one
2,3-Dihydro-5,7-dihydroxy-3-[(3-hydroxy-4-methoxyphenyl)methyl]-4H-1-benzopyran-4-one
5,7-dihydroxy-3-[(3-hydroxy-4-methoxyphenyl)methyl]-2,3-dihydrochromen-4-one
5,7-dihydroxy-3-(3-hydroxy-4-methoxybenzyl)chroman-4-one
Physical Properties
Melting Point
140 - 142 °C
Physical Description
Solid
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.24
Rotatable bonds
3
H-bond acceptors
6
H-bond donors
3
Molar refractivity
81.45
TPSA
96.22
LogP / Solubility
WLOGP
2.25
MLOGP
1.99
XLogP3
2.8
Consensus LogP
2.35
Log S (ESOL)
-3.4
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.78
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.94
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.05
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3
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