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CAS 1383627-30-2 Afzelechin-(4alpha->8)-epiafzelechin molecular structure lightbox
CAS RN: 1383627-30-2

Afzelechin-(4alpha->8)-epiafzelechin

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260303 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS1383627-30-2
  • Purity/Analytical Methods: >99.0%
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1383627-30-2 / 2-(4-hydroxyphenyl)-8-[3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol

Standard CAS: 1383627-30-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1383627-30-2
Multi CAS
No
Molecular Formula
C30H26O10
Molecular Weight
546.500000
Exact Mass
546.152597
SMILES
C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=CC(=CC(=C34)O)O)C5=CC=C(C=C5)O)O)O)O)C6=CC=C(C=C6)O)O
InChI
InChI=1S/C30H26O10/c31-15-5-1-13(2-6-15)28-22(37)11-18-19(34)12-21(36)25(30(18)40-28)26-24-20(35)9-17(33)10-23(24)39-29(27(26)38)14-3-7-16(32)8-4-14/h1-10,12,22,26-29,31-38H,11H2
InChIKey
JESPWQGCCOLVKQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
40
Aromatic heavy atom count
24
Fraction Csp3
0.2
Rotatable bonds
3
H-bond acceptors
10
H-bond donors
8
Molar refractivity
140.06
TPSA
180.3

LogP / Solubility

WLOGP
3.58
MLOGP
3.2
XLogP3
3.1
Consensus LogP
3.29
Log S (ESOL)
-5.73
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.63
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.55
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)
-3.51

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
8

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