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CAS 37064-30-5 PROCYANIDIN C1 molecular structure lightbox
CAS RN: 37064-30-5

PROCYANIDIN C1

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  • Product code: starshine_CAS37064-30-5
  • Purity/Analytical Methods: >99.0%
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37064-30-5 / (2R,3R,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-8-[(2R,3R,4R)-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: 37064-30-5 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
37064-30-5
Multi CAS
Yes
Molecular Formula
C45H38O18
Molecular Weight
866.800000
Exact Mass
866.205814
InChI
InChI=1S/C45H38O18/c46-18-10-27(54)33-32(11-18)61-42(16-2-5-21(48)25(52)8-16)39(59)37(33)35-29(56)14-30(57)36-38(40(60)43(63-45(35)36)17-3-6-22(49)26(53)9-17)34-28(55)13-23(50)19-12-31(58)41(62-44(19)34)15-1-4-20(47)24(51)7-15/h1-11,13-14,31,37-43,46-60H,12H2/t31-,37-,38+,39-,40-,41-,42-,43-/m1/s1
InChIKey
MOJZMWJRUKIQGL-XILRTYJMSA-N

Physical Properties

Melting Point
140.0 - 142.0 °C
Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
63
Aromatic heavy atom count
36
Fraction Csp3
0.2
Rotatable bonds
5
H-bond acceptors
18
H-bond donors
15
Molar refractivity
214.15
TPSA
331.14

LogP / Solubility

WLOGP
4.44
MLOGP
3.99
XLogP3
3.3
Consensus LogP
3.91
Log S (ESOL)
-8.11
Class (ESOL)
Insoluble
Log S (Ali)
-9.88
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.58
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)
-4.85

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
10

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