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CAS 218605-31-3 “Kaempferol 3-O-(3″”,6″”-di-O-E-p-coumaroyl)-β-D-glucopyranoside” molecular structure lightbox
CAS RN: 218605-31-3

“Kaempferol 3-O-(3″”,6″”-di-O-E-p-coumaroyl)-β-D-glucopyranoside”

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250901 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS218605-31-3
  • Purity/Analytical Methods: >99.0%
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218605-31-3 / [(2R,3R,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,5-dihydroxy-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate

Standard CAS: 218605-31-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
218605-31-3
Multi CAS
No
Molecular Formula
C39H32O15
Molecular Weight
740.700000
Exact Mass
740.174120
SMILES
C1=CC(=CC=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)O)OC(=O)/C=C/C6=CC=C(C=C6)O)O)O
InChI
InChI=1S/C39H32O15/c40-23-9-1-20(2-10-23)5-15-30(45)50-19-29-33(47)37(53-31(46)16-6-21-3-11-24(41)12-4-21)35(49)39(52-29)54-38-34(48)32-27(44)17-26(43)18-28(32)51-36(38)22-7-13-25(42)14-8-22/h1-18,29,33,35,37,39-44,47,49H,19H2/b15-5+,16-6+/t29-,33-,35-,37+,39+/m1/s1
InChIKey
NFSCOXCDAAETPI-WSLAOOLZSA-N

Computed Properties

Structural Parameters

Heavy atom count
54
Aromatic heavy atom count
28
Fraction Csp3
0.15
Rotatable bonds
10
H-bond acceptors
15
H-bond donors
7
Molar refractivity
189.34
TPSA
242.88

LogP / Solubility

WLOGP
3.7
MLOGP
3.32
XLogP3
4.8
Consensus LogP
3.94
Log S (ESOL)
-6.48
Class (ESOL)
Insoluble
Log S (Ali)
-8.3
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.74
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)
-4.61

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
8

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