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CAS 1802175-67-2 Peanut procyanidin A molecular structure lightbox
CAS RN: 1802175-67-2

Peanut procyanidin A

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Batchno.20250219 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1802175-67-2
  • Purity/Analytical Methods: >99.0%
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1802175-67-2 / (1R,5R,6S,13R,21R)-5,13-bis(3,4-dihydroxyphenyl)-16-[(2S,3S,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19,21-pentol

Standard CAS: 1802175-67-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1802175-67-2
Multi CAS
No
Molecular Formula
C45H36O18
Molecular Weight
864.800000
Exact Mass
864.190164
SMILES
C1[C@@H]([C@H](OC2=C1C(=CC3=C2[C@@H]4[C@H]([C@](O3)(OC5=C(C(=CC(=C45)O)O)[C@@H]6[C@@H]([C@@H](OC7=CC(=CC(=C67)O)O)C8=CC(=C(C=C8)O)O)O)C9=CC(=C(C=C9)O)O)O)O)C1=CC(=C(C=C1)O)O)O
InChI
InChI=1S/C60H42N4O2.Zn/c1-31-27-33(3)51(34(4)28-31)55-43-19-23-47(61-43)59(41-17-9-13-37-11-7-15-39(53(37)41)57(59)65)49-25-21-45(63-49)56(52-35(5)29-32(2)30-36(52)6)46-22-26-50(64-46)60(48-24-20-44(55)62-48)42-18-10-14-38-12-8-16-40(54(38)42)58(60)66;/h7-30H,1-6H3;/q-2;+2
InChIKey
DDKHRXCKUFZBNG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
63
Aromatic heavy atom count
36
Fraction Csp3
0.2
Rotatable bonds
4
H-bond acceptors
18
H-bond donors
14
Molar refractivity
212.05
TPSA
320.14

LogP / Solubility

WLOGP
4.24
MLOGP
3.81
XLogP3
3.3
Consensus LogP
3.78
Log S (ESOL)
-8.03
Class (ESOL)
Insoluble
Log S (Ali)
-9.71
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.28
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)
-4.98

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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