CAS RN: 190655-16-4
Tortoside A
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS190655-16-4
- Purity/Analytical Methods: >99.0%
190655-16-4 / (2S,3R,4S,5S,6R)-2-[4-[(3S,3aR,6R,6aR)-3-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Basic Information
CAS
190655-16-4
Multi CAS
No
Molecular Formula
C28H36O13
Molecular Weight
580.600000
Exact Mass
580.215591
SMILES
COC1=CC(=CC(=C1O)OC)[C@@H]2[C@H]3CO[C@H]([C@H]3CO2)C4=CC(=C(C(=C4)OC)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)OC
InChI
InChI=1S/C28H36O13/c1-34-16-5-12(6-17(35-2)21(16)30)25-14-10-39-26(15(14)11-38-25)13-7-18(36-3)27(19(8-13)37-4)41-28-24(33)23(32)22(31)20(9-29)40-28/h5-8,14-15,20,22-26,28-33H,9-11H2,1-4H3/t14-,15-,20+,22+,23-,24+,25+,26-,28-/m0/s1
InChIKey
WEKCEGQSIIQPAQ-XFKFGYJUSA-N
Computed Properties
Structural Parameters
Heavy atom count
41
Aromatic heavy atom count
12
Fraction Csp3
0.57
Rotatable bonds
9
H-bond acceptors
13
H-bond donors
5
Molar refractivity
139.52
TPSA
174.99
LogP / Solubility
WLOGP
0.68
MLOGP
0.64
XLogP3
0.4
Consensus LogP
0.57
Log S (ESOL)
-3.49
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.81
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.08
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)
-5.78
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
9.5
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