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CAS 1096-58-8 5-Hydroxy-3-(4-hydroxyphenyl)-6,7-dimethoxy-4H-1-benzopyran-4-one molecular structure lightbox
CAS RN: 1096-58-8

5-Hydroxy-3-(4-hydroxyphenyl)-6,7-dimethoxy-4H-1-benzopyran-4-one

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260103 5mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1096-58-8
  • Purity/Analytical Methods: >99.0%
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1096-58-8 / 5-hydroxy-3-(4-hydroxyphenyl)-6,7-dimethoxychromen-4-one

7-O-Methyltectorigenin | 4',5-Dihydroxy-6,7-dimethoxyisoflavone | 5-hydroxy-3-(4-hydroxyphenyl)-6,7-dimethoxy-4H-1-benzopyran-4-one

Standard CAS: 1096-58-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1096-58-8
Multi CAS
No
Molecular Formula
C17H14O6
Molecular Weight
314.290000
Exact Mass
314.079038
SMILES
COC1=C(C(=C2C(=C1)OC=C(C2=O)C3=CC=C(C=C3)O)O)OC
InChI
InChI=1S/C17H14O6/c1-21-13-7-12-14(16(20)17(13)22-2)15(19)11(8-23-12)9-3-5-10(18)6-4-9/h3-8,18,20H,1-2H3
InChIKey
JDKYUORVNMYEIK-UHFFFAOYSA-N
Synonyms
7-O-Methyltectorigenin 4',5-Dihydroxy-6,7-dimethoxyisoflavone 5-hydroxy-3-(4-hydroxyphenyl)-6,7-dimethoxy-4H-1-benzopyran-4-one 5-hydroxy-3-(4-hydroxyphenyl)-6,7-dimethoxychromen-4-one Isoflavone, 4',5-dihydroxy-6,7-dimethoxy-

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
16
Fraction Csp3
0.12
Rotatable bonds
3
H-bond acceptors
6
H-bond donors
2
Molar refractivity
84.35
TPSA
89.13

LogP / Solubility

WLOGP
2.89
MLOGP
2.56
XLogP3
3
Consensus LogP
2.82
Log S (ESOL)
-3.93
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.22
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.46
Class (SILICOS-IT)
Slightly 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)
-2.59

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5

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