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CAS 205534-17-4 “2””,4″”-Di-O-(Z-p-couMaroyl)afzelin” molecular structure lightbox
CAS RN: 205534-17-4

“2””,4″”-Di-O-(Z-p-couMaroyl)afzelin”

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2 package records0 with current stock2 grade groups
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250930 5mg Out of stock 30 business days Inquiry
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  • Product code: starshine_CAS205534-17-4
  • Purity/Analytical Methods: >99.0%
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205534-17-4 / [(2S,3R,4R,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4-hydroxy-5-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-2-methyloxan-3-yl] (Z)-3-(4-hydroxyphenyl)prop-2-enoate

Standard CAS: 205534-17-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
205534-17-4
Multi CAS
No
Molecular Formula
C39H32O14
Molecular Weight
724.700000
Exact Mass
724.179206
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)OC(=O)/C=C\C5=CC=C(C=C5)O)O)OC(=O)/C=C\C6=CC=C(C=C6)O
InChI
InChI=1S/C39H32O14/c1-20-35(51-30(45)16-6-21-2-10-24(40)11-3-21)34(48)38(52-31(46)17-7-22-4-12-25(41)13-5-22)39(49-20)53-37-33(47)32-28(44)18-27(43)19-29(32)50-36(37)23-8-14-26(42)15-9-23/h2-20,34-35,38-44,48H,1H3/b16-6-,17-7-/t20-,34+,35-,38+,39-/m0/s1
InChIKey
KMOHJUXDKSMQOG-CPUVFPGGSA-N

Computed Properties

Structural Parameters

Heavy atom count
53
Aromatic heavy atom count
28
Fraction Csp3
0.15
Rotatable bonds
9
H-bond acceptors
14
H-bond donors
6
Molar refractivity
187.93
TPSA
222.65

LogP / Solubility

WLOGP
4.72
MLOGP
4.22
XLogP3
5.8
Consensus LogP
4.91
Log S (ESOL)
-7.11
Class (ESOL)
Insoluble
Log S (Ali)
-8.91
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.37
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)
-3.79

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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