CAS RN: 79439-85-3
bruceantinoside A
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS79439-85-3
- Purity/Analytical Methods: >99.0%
79439-85-3 / methyl 3-(3,4-dimethylpent-2-enoyloxy)-15,16-dihydroxy-9,13-dimethyl-4,10-dioxo-11-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-11-ene-17-carboxylate
Basic Information
CAS
79439-85-3
Multi CAS
Yes
Molecular Formula
C34H46O16
Molecular Weight
710.700000
Exact Mass
710.278585
InChI
InChI=1S/C34H46O16/c1-12(2)13(3)7-19(36)50-25-27-33-11-46-34(27,31(44)45-6)28(42)24(41)26(33)32(5)9-16(20(37)14(4)15(32)8-18(33)49-29(25)43)47-30-23(40)22(39)21(38)17(10-35)48-30/h7,9,12,14-15,17-18,21-28,30,35,38-42H,8,10-11H2,1-6H3/b13-7+/t14-,15-,17+,18-,21+,22-,23+,24+,25+,26+,27+,28-,30+,32-,33+,34+/m0/s1
InChIKey
ASHBUMOFZXVPPC-IBUAVMITSA-N
Computed Properties
Structural Parameters
Heavy atom count
50
Fraction Csp3
0.76
Rotatable bonds
7
H-bond acceptors
16
H-bond donors
6
Molar refractivity
163.8
TPSA
245.04
LogP / Solubility
WLOGP
-1.73
MLOGP
-1.46
XLogP3
0.9
Consensus LogP
-0.76
Log S (ESOL)
-2.69
Class (ESOL)
Moderately soluble
Log S (Ali)
-4.14
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-3.68
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)
-8.29
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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