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CAS 52589-20-5 (2R)-2,3-Dihydro-3β,5,7-trihydroxy-2α-(4-hydroxyphenyl)-8-(3-methyl-2-butenyl)-4H-1-benzopyran-4-one molecular structure lightbox
CAS RN: 52589-20-5

(2R)-2,3-Dihydro-3β,5,7-trihydroxy-2α-(4-hydroxyphenyl)-8-(3-methyl-2-butenyl)-4H-1-benzopyran-4-one

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Batchno.20260221 1mg Out of stock Inquiry
  • Product code: starshine_CAS52589-20-5
  • Purity/Analytical Methods: >99.0%
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52589-20-5 / 3,5,7-trihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one

Standard CAS: 52589-20-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
52589-20-5
Multi CAS
Yes
Molecular Formula
C20H20O6
Molecular Weight
356.400000
Exact Mass
356.125988
InChI
InChI=1S/C20H20O6/c1-10(2)3-8-13-14(22)9-15(23)16-17(24)18(25)19(26-20(13)16)11-4-6-12(21)7-5-11/h3-7,9,18-19,21-23,25H,8H2,1-2H3/t18-,19+/m0/s1
InChIKey
IPWPEUJWMOPJDG-RBUKOAKNSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
12
Fraction Csp3
0.25
Rotatable bonds
3
H-bond acceptors
6
H-bond donors
4
Molar refractivity
94.72
TPSA
107.22

LogP / Solubility

WLOGP
2.99
MLOGP
2.65
XLogP3
3.8
Consensus LogP
3.15
Log S (ESOL)
-4.08
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.64
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.82
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
Yes
Log Kp (skin permeation)
-2.77

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5

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