[email protected]
CAS 12798-57-1 PROCYANIDINB5 molecular structure lightbox
CAS RN: 12798-57-1

PROCYANIDINB5

Product Availability

Choose a grade to view its available package options.

1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250102 1mg In stock Shanghai Inquiry
  • Product code: starshine_CAS12798-57-1
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

12798-57-1 / (2R,3R)-2-(3,4-dihydroxyphenyl)-6-[(2R,3R,4S)-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: 12798-57-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
12798-57-1
Multi CAS
No
Molecular Formula
C30H26O12
Molecular Weight
578.500000
Exact Mass
578.142426
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)O)O)C6=CC(=C(C=C6)O)O)O
InChI
InChI=1S/C30H26O12/c31-13-7-19(36)24-23(8-13)42-30(12-2-4-16(33)18(35)6-12)28(40)26(24)25-20(37)10-22-14(27(25)39)9-21(38)29(41-22)11-1-3-15(32)17(34)5-11/h1-8,10,21,26,28-40H,9H2/t21-,26-,28-,29-,30-/m1/s1
InChIKey
GMISZFQPFDAPGI-CVJZBMGUSA-N

Computed Properties

Structural Parameters

Heavy atom count
42
Aromatic heavy atom count
24
Fraction Csp3
0.2
Rotatable bonds
3
H-bond acceptors
12
H-bond donors
10
Molar refractivity
143.39
TPSA
220.76

LogP / Solubility

WLOGP
3
MLOGP
2.68
XLogP3
2.4
Consensus LogP
2.69
Log S (ESOL)
-5.54
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.47
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.27
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)
-4.12

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

Customers Also Viewed

Get In Touch

Contact Us