CAS RN: 131723-83-6
Urolignoside
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS131723-83-6
- Purity/Analytical Methods: >99.0%
131723-83-6 / (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-[(2S,3R)-3-(hydroxymethyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenoxy]oxane-3,4,5-triol
Basic Information
CAS
131723-83-6
Multi CAS
No
Molecular Formula
C26H34O11
Molecular Weight
522.500000
Exact Mass
522.210112
SMILES
COC1=CC(=CC2=C1O[C@@H]([C@H]2CO)C3=CC(=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC)CCCO
InChI
InChI=1S/C26H34O11/c1-33-18-10-14(5-6-17(18)35-26-23(32)22(31)21(30)20(12-29)36-26)24-16(11-28)15-8-13(4-3-7-27)9-19(34-2)25(15)37-24/h5-6,8-10,16,20-24,26-32H,3-4,7,11-12H2,1-2H3/t16-,20+,21+,22-,23+,24+,26+/m0/s1
InChIKey
NYAPVWGUAUDHRY-KUCLMONLSA-N
Computed Properties
Structural Parameters
Heavy atom count
37
Aromatic heavy atom count
12
Fraction Csp3
0.54
Rotatable bonds
10
H-bond acceptors
11
H-bond donors
6
Molar refractivity
128.99
TPSA
167.53
LogP / Solubility
WLOGP
0.02
MLOGP
0.05
XLogP3
0.3
Consensus LogP
0.12
Log S (ESOL)
-2.67
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.86
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.27
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)
-5.9
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
8
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