CAS RN: 175448-05-2
Jaspolyanthoside
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS175448-05-2
- Purity/Analytical Methods: >99.0%
175448-05-2 / methyl (5Z)-5-ethylidene-4-[2-[(2Z)-2-[5-methoxycarbonyl-4-(2-methoxy-2-oxoethyl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-ylidene]ethoxy]-2-oxoethyl]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
Basic Information
CAS
175448-05-2
Multi CAS
No
Molecular Formula
C35H48O22
Molecular Weight
820.700000
Exact Mass
820.263723
SMILES
C/C=C\1/C(C(=COC1OC2C(C(C(C(O2)CO)O)O)O)C(=O)OC)CC(=O)OC/C=C\3/C(C(=COC3OC4C(C(C(C(O4)CO)O)O)O)C(=O)OC)CC(=O)OC
InChI
InChI=1S/C35H48O22/c1-5-14-16(18(30(46)49-3)12-52-32(14)56-34-28(44)26(42)24(40)20(10-36)54-34)9-23(39)51-7-6-15-17(8-22(38)48-2)19(31(47)50-4)13-53-33(15)57-35-29(45)27(43)25(41)21(11-37)55-35/h5-6,12-13,16-17,20-21,24-29,32-37,40-45H,7-11H2,1-4H3/b14-5-,15-6-
InChIKey
BDNKSKXLCZUUES-IZUVBVRISA-N
Computed Properties
Structural Parameters
Heavy atom count
57
Fraction Csp3
0.66
Rotatable bonds
14
H-bond acceptors
22
H-bond donors
8
Molar refractivity
180.68
TPSA
322.42
LogP / Solubility
WLOGP
-3.95
MLOGP
-3.4
XLogP3
-4.2
Consensus LogP
-3.85
Log S (ESOL)
-1.51
Class (ESOL)
Soluble
Log S (Ali)
-3.44
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.39
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)
-10.53
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10
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- Product Code: starshine_CAS175464-51-4
- Purity/Analytical method: >99.0%
