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CAS 221289-20-9 Lethedoside A molecular structure lightbox
CAS RN: 221289-20-9

Lethedoside A

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2 package records0 with current stock2 grade groups
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Batchno.20260520 5mg Out of stock 30 business days Inquiry
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  • Product code: starshine_CAS221289-20-9
  • Purity/Analytical Methods: >99.0%
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221289-20-9 / 2-(3,4-dimethoxyphenyl)-7-methoxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

Standard CAS: 221289-20-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
221289-20-9
Multi CAS
No
Molecular Formula
C24H26O11
Molecular Weight
490.500000
Exact Mass
490.147512
SMILES
COC1=C(C=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC)OC
InChI
InChI=1S/C24H26O11/c1-30-12-7-17-20(18(8-12)34-24-23(29)22(28)21(27)19(10-25)35-24)13(26)9-15(33-17)11-4-5-14(31-2)16(6-11)32-3/h4-9,19,21-25,27-29H,10H2,1-3H3/t19-,21-,22+,23-,24-/m1/s1
InChIKey
VCKHKFVWKVWGMH-PFKOEMKTSA-N

Computed Properties

Structural Parameters

Heavy atom count
35
Aromatic heavy atom count
16
Fraction Csp3
0.38
Rotatable bonds
7
H-bond acceptors
11
H-bond donors
4
Molar refractivity
121.97
TPSA
157.28

LogP / Solubility

WLOGP
0.66
MLOGP
0.62
XLogP3
0.9
Consensus LogP
0.73
Log S (ESOL)
-3.18
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.06
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.24
Class (SILICOS-IT)
Slightly 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)
-5.24

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5.5

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