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CAS 29106-51-2 CATECHIN-(4ALPHA->8)-EPICATECHIN molecular structure lightbox
CAS RN: 29106-51-2

CATECHIN-(4ALPHA->8)-EPICATECHIN

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Batchno.20260311 1mg Out of stock Inquiry
  • Product code: starshine_CAS29106-51-2
  • Purity/Analytical Methods: >99.0%
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29106-51-2 / 2-(3,4-dihydroxyphenyl)-8-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol

Standard CAS: 29106-51-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
29106-51-2
Multi CAS
Yes
Molecular Formula
C30H26O12
Molecular Weight
578.500000
Exact Mass
578.142426
InChI
InChI=1S/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,22,26-29,31-40H,9H2
InChIKey
XFZJEEAOWLFHDH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
42
Aromatic heavy atom count
24
Fraction Csp3
0.2
Rotatable bonds
3
H-bond acceptors
12
H-bond donors
10
Molar refractivity
143.39
TPSA
220.76

LogP / Solubility

WLOGP
3
MLOGP
2.68
XLogP3
2.4
Consensus LogP
2.69
Log S (ESOL)
-5.54
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.47
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.27
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)
-4.12

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
8

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