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CAS 158642-42-3 Yixingensin molecular structure lightbox
CAS RN: 158642-42-3

Yixingensin

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20260213 5mg Out of stock Inquiry
  • Product code: starshine_CAS158642-42-3
  • Purity/Analytical Methods: >99.0%
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158642-42-3 / 5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

Standard CAS: 158642-42-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
158642-42-3
Multi CAS
No
Molecular Formula
C23H24O12
Molecular Weight
492.400000
Exact Mass
492.126776
SMILES
COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)OC)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
InChI
InChI=1S/C23H24O12/c1-31-10-6-12(26)16-14(7-10)33-21(9-3-4-13(32-2)11(25)5-9)22(18(16)28)35-23-20(30)19(29)17(27)15(8-24)34-23/h3-7,15,17,19-20,23-27,29-30H,8H2,1-2H3/t15-,17-,19+,20-,23+/m1/s1
InChIKey
AJRPVOZGWVGWPP-LNNZMUSMSA-N

Computed Properties

Structural Parameters

Heavy atom count
35
Aromatic heavy atom count
16
Fraction Csp3
0.35
Rotatable bonds
6
H-bond acceptors
12
H-bond donors
6
Molar refractivity
118.75
TPSA
188.51

LogP / Solubility

WLOGP
0.07
MLOGP
0.09
XLogP3
1
Consensus LogP
0.39
Log S (ESOL)
-2.88
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.65
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.64
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)
-5.68

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
5.5

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