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CAS 437615-43-5 3”,4”-Di-O-p-coumaroylquercitrin molecular structure lightbox
CAS RN: 437615-43-5

3”,4”-Di-O-p-coumaroylquercitrin

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250326 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS437615-43-5
  • Purity/Analytical Methods: >99.0%
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437615-43-5 / [(2S,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-5-hydroxy-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-2-methyloxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate

Standard CAS: 437615-43-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
437615-43-5
Multi CAS
No
Molecular Formula
C39H32O15
Molecular Weight
740.700000
Exact Mass
740.174120
InChI
InChI=1S/C39H32O15/c1-19-35(52-30(46)14-6-20-2-9-23(40)10-3-20)38(53-31(47)15-7-21-4-11-24(41)12-5-21)34(49)39(50-19)54-37-33(48)32-28(45)17-25(42)18-29(32)51-36(37)22-8-13-26(43)27(44)16-22/h2-19,34-35,38-45,49H,1H3/b14-6+,15-7+/t19-,34+,35-,38-,39-/m0/s1
InChIKey
VIRFRWFMTVPWDV-ZZEMBROASA-N

Computed Properties

Structural Parameters

Heavy atom count
54
Aromatic heavy atom count
28
Fraction Csp3
0.15
Rotatable bonds
9
H-bond acceptors
15
H-bond donors
7
Molar refractivity
189.59
TPSA
242.88

LogP / Solubility

WLOGP
4.43
MLOGP
3.96
XLogP3
5.5
Consensus LogP
4.63
Log S (ESOL)
-7.01
Class (ESOL)
Insoluble
Log S (Ali)
-8.83
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.23
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)
-4.09

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

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