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CAS 147331-98-4 3,4-Dihydroxyphenethyl 3-O-β-D-glucopyranosyl-6-O-(3,4-dihydroxycinnamoyl)-β-D-glucopyranoside molecular structure lightbox
CAS RN: 147331-98-4

3,4-Dihydroxyphenethyl 3-O-β-D-glucopyranosyl-6-O-(3,4-dihydroxycinnamoyl)-β-D-glucopyranoside

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5 package records5 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250418 10mg In stock Shanghai Inquiry
Batchno.20250708 25mg In stock Shanghai Inquiry
Batchno.20251027 50mg In stock Shanghai Inquiry
Batchno.20250504 5mg In stock Shanghai Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251123 1mg / 5mg Confirm by inquiry Shandong Inquiry
  • Product code: starshine_CAS147331-98-4
  • Purity/Analytical Methods: >99.0%
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147331-98-4 / [(2R,3R,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

Standard CAS: 147331-98-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
147331-98-4
Multi CAS
No
Molecular Formula
C29H36O16
Molecular Weight
640.600000
Exact Mass
640.200335
SMILES
C1=CC(=C(C=C1CCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)/C=C/C3=CC(=C(C=C3)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O
InChI
InChI=1S/C29H36O16/c30-11-19-22(36)24(38)25(39)29(43-19)45-27-23(37)20(12-42-21(35)6-3-13-1-4-15(31)17(33)9-13)44-28(26(27)40)41-8-7-14-2-5-16(32)18(34)10-14/h1-6,9-10,19-20,22-34,36-40H,7-8,11-12H2/b6-3+/t19-,20-,22-,23-,24+,25-,26-,27+,28-,29+/m1/s1
InChIKey
CBZYUWGJNYOKHT-ZKDZFUIGSA-N

Computed Properties

Structural Parameters

Heavy atom count
45
Aromatic heavy atom count
12
Fraction Csp3
0.48
Rotatable bonds
11
H-bond acceptors
16
H-bond donors
10
Molar refractivity
148.51
TPSA
265.52

LogP / Solubility

WLOGP
-2.04
MLOGP
-1.75
XLogP3
-1
Consensus LogP
-1.6
Log S (ESOL)
-2
Class (ESOL)
Soluble
Log S (Ali)
-3.34
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.45
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-8.08

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
9.5

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