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CAS 73086-04-1 PROCYANIDINB23’O-GALLATE molecular structure lightbox
CAS RN: 73086-04-1

PROCYANIDINB23’O-GALLATE

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260224 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS73086-04-1
  • Purity/Analytical Methods: >99.0%
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73086-04-1 / [2-(3,4-dihydroxyphenyl)-8-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate

Standard CAS: 73086-04-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
73086-04-1
Multi CAS
Yes
Molecular Formula
C37H30O16
Molecular Weight
730.600000
Exact Mass
730.153385
InChI
InChI=1S/C37H30O16/c38-16-9-23(44)29-27(10-16)51-35(14-2-4-19(40)22(43)6-14)33(49)31(29)30-24(45)12-20(41)17-11-28(52-37(50)15-7-25(46)32(48)26(47)8-15)34(53-36(17)30)13-1-3-18(39)21(42)5-13/h1-10,12,28,31,33-35,38-49H,11H2
InChIKey
VLFKNLZNDSEVBZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
53
Aromatic heavy atom count
30
Fraction Csp3
0.16
Rotatable bonds
5
H-bond acceptors
16
H-bond donors
12
Molar refractivity
178.02
TPSA
287.52

LogP / Solubility

WLOGP
3.98
MLOGP
3.56
XLogP3
3.5
Consensus LogP
3.68
Log S (ESOL)
-6.96
Class (ESOL)
Insoluble
Log S (Ali)
-8.42
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.31
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)
-4.35

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
8.5

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