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CAS 143601-09-6 curculigoside B molecular structure lightbox
CAS RN: 143601-09-6

curculigoside B

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6 package records0 with current stock2 grade groups
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Batchno.20250413 5mg Out of stock 5-7 business days Inquiry
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  • Product code: starshine_CAS143601-09-6
  • Purity/Analytical Methods: >99.0%
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143601-09-6 / [5-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 2-hydroxy-6-methoxybenzoate

Standard CAS: 143601-09-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
143601-09-6
Multi CAS
No
Molecular Formula
C21H24O11
Molecular Weight
452.400000
Exact Mass
452.131862
SMILES
COC1=CC=CC(=C1C(=O)OCC2=C(C=CC(=C2)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O
InChI
InChI=1S/C21H24O11/c1-29-14-4-2-3-12(24)16(14)20(28)30-9-10-7-11(23)5-6-13(10)31-21-19(27)18(26)17(25)15(8-22)32-21/h2-7,15,17-19,21-27H,8-9H2,1H3/t15-,17-,18+,19-,21-/m1/s1
InChIKey
DIZYHORWVKHYCQ-PEVLUNPASA-N

Computed Properties

Structural Parameters

Heavy atom count
32
Aromatic heavy atom count
12
Fraction Csp3
0.38
Rotatable bonds
7
H-bond acceptors
11
H-bond donors
6
Molar refractivity
106.28
TPSA
175.37

LogP / Solubility

WLOGP
-0.36
MLOGP
-0.28
XLogP3
0.9
Consensus LogP
0.09
Log S (ESOL)
-2.23
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.01
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.14
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)
-5.73

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
5

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