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CAS 202596-22-3 Calyxin H molecular structure lightbox
CAS RN: 202596-22-3

Calyxin H

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Batchno.20250130 1mg Out of stock Inquiry
  • Product code: starshine_CAS202596-22-3
  • Purity/Analytical Methods: >99.0%
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202596-22-3 / (E)-1-[2,4-dihydroxy-3-[(E,1S,5S)-5-hydroxy-1-(4-hydroxyphenyl)-7-phenylhept-2-enyl]-6-methoxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one

Standard CAS: 202596-22-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
202596-22-3
Multi CAS
No
Molecular Formula
C35H34O7
Molecular Weight
566.600000
Exact Mass
566.230453
SMILES
COC1=C(C(=C(C(=C1)O)[C@@H](/C=C/C[C@H](CCC2=CC=CC=C2)O)C3=CC=C(C=C3)O)O)C(=O)/C=C/C4=CC=C(C=C4)O
InChI
InChI=1S/C35H34O7/c1-42-32-22-31(40)33(35(41)34(32)30(39)21-13-24-11-17-27(37)18-12-24)29(25-14-19-28(38)20-15-25)9-5-8-26(36)16-10-23-6-3-2-4-7-23/h2-7,9,11-15,17-22,26,29,36-38,40-41H,8,10,16H2,1H3/b9-5+,21-13+/t26-,29+/m1/s1
InChIKey
VIHJUBYCOAJPQW-ZMWVNLCDSA-N

Computed Properties

Structural Parameters

Heavy atom count
42
Aromatic heavy atom count
24
Fraction Csp3
0.17
Rotatable bonds
12
H-bond acceptors
7
H-bond donors
5
Molar refractivity
162.27
TPSA
127.45

LogP / Solubility

WLOGP
6.49
MLOGP
5.75
XLogP3
7.1
Consensus LogP
6.45
Log S (ESOL)
-7.07
Class (ESOL)
Insoluble
Log S (Ali)
-8.89
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.17
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)
-1.57

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
5.5

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