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CAS 106533-60-2 PROCYANIDINB533DIOGALLATE molecular structure lightbox
CAS RN: 106533-60-2

PROCYANIDINB533DIOGALLATE

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  • Product code: starshine_CAS106533-60-2
  • Purity/Analytical Methods: >99.0%
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106533-60-2 / [(2R,3R)-2-(3,4-dihydroxyphenyl)-6-[(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-4-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate

Procyanidin B-5 3,3'-di-O-gallate | [(2R,3R)-2-(3,4-dihydroxyphenyl)-6-[(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-4-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate | DTXSID20147643

Standard CAS: 106533-60-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
106533-60-2
Multi CAS
Yes
Molecular Formula
C44H34O20
Molecular Weight
882.700000
Exact Mass
882.164343
SMILES
C1[C@H]([C@H](OC2=C1C(=C(C(=C2)O)[C@@H]3[C@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)OC(=O)C6=CC(=C(C(=C6)O)O)O)O)C7=CC(=C(C=C7)O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O
InChI
InChI=1S/C44H34O20/c45-19-11-25(50)34-32(12-19)62-41(16-2-4-22(47)24(49)6-16)42(64-44(60)18-9-29(54)39(58)30(55)10-18)36(34)35-26(51)14-31-20(37(35)56)13-33(40(61-31)15-1-3-21(46)23(48)5-15)63-43(59)17-7-27(52)38(57)28(53)8-17/h1-12,14,33,36,40-42,45-58H,13H2/t33-,36-,40-,41-,42-/m1/s1
InChIKey
LFBGVECYPPCVDS-QNPRKUGLSA-N
Synonyms
Procyanidin B-5 3,3'-di-O-gallate [(2R,3R)-2-(3,4-dihydroxyphenyl)-6-[(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-4-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate DTXSID20147643 ((2R,3R)-2-(3,4-dihydroxyphenyl)-6-((2R,3R,4S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-4-yl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl) 3,4,5-trihydroxybenzoate RefChem:1051490

Computed Properties

Structural Parameters

Heavy atom count
64
Aromatic heavy atom count
36
Fraction Csp3
0.14
Rotatable bonds
7
H-bond acceptors
20
H-bond donors
14
Molar refractivity
212.65
TPSA
354.28

LogP / Solubility

WLOGP
4.96
MLOGP
4.44
XLogP3
4.7
Consensus LogP
4.7
Log S (ESOL)
-8.39
Class (ESOL)
Insoluble
Log S (Ali)
-10.38
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.35
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)
-4.58

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
9

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