CAS RN: 77704-34-8
Cucurbitacin IIa 2-O-glucoside
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS77704-34-8
- Purity/Analytical Methods: >99.0%
77704-34-8 / [6-[3,16-dihydroxy-4,4,9,13,14-pentamethyl-11-oxo-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxoheptan-2-yl] acetate
Basic Information
CAS
77704-34-8
Multi CAS
Yes
Molecular Formula
C38H60O13
Molecular Weight
724.900000
Exact Mass
724.403392
InChI
InChI=1S/C38H60O13/c1-18(40)51-33(2,3)13-12-25(42)38(9,48)30-21(41)15-35(6)24-11-10-19-20(37(24,8)26(43)16-36(30,35)7)14-22(31(47)34(19,4)5)49-32-29(46)28(45)27(44)23(17-39)50-32/h10,20-24,27-32,39,41,44-48H,11-17H2,1-9H3
InChIKey
BCTZZCQBLBDVRU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
51
Fraction Csp3
0.87
Rotatable bonds
9
H-bond acceptors
13
H-bond donors
7
Molar refractivity
181.49
TPSA
220.51
LogP / Solubility
WLOGP
1.34
MLOGP
1.24
XLogP3
1
Consensus LogP
1.19
Log S (ESOL)
-4.58
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.47
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.56
Class (SILICOS-IT)
Insoluble
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)
-6.19
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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