CAS RN: 1268459-68-2
(3beta,12beta)-20-(beta-D-Glucopyranosyloxy)-12-hydroxydammara-5,24-dien-3-yl 2-O-beta-D-glucopyranosyl-beta-D-glucopyranoside
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS1268459-68-2
- Purity/Analytical Methods: >99.0%
1268459-68-2 / 2-[4,5-dihydroxy-6-(hydroxymethyl)-2-[[12-hydroxy-4,4,8,10,14-pentamethyl-17-[6-methyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-2,3,7,9,11,12,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Basic Information
CAS
1268459-68-2
Multi CAS
No
Molecular Formula
C48H80O18
Molecular Weight
945.100000
Exact Mass
944.534466
SMILES
CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CC=C4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)O)C)OC7C(C(C(C(O7)CO)O)O)O)C
InChI
InChI=1S/C48H80O18/c1-22(2)10-9-14-48(8,66-42-39(60)36(57)33(54)26(20-50)62-42)23-11-16-47(7)31(23)24(52)18-29-45(5)15-13-30(44(3,4)28(45)12-17-46(29,47)6)64-43-40(37(58)34(55)27(21-51)63-43)65-41-38(59)35(56)32(53)25(19-49)61-41/h10,12,23-27,29-43,49-60H,9,11,13-21H2,1-8H3
InChIKey
ALYHYIXFUOUIHJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
66
Fraction Csp3
0.92
Rotatable bonds
13
H-bond acceptors
18
H-bond donors
12
Molar refractivity
233.56
TPSA
298.14
LogP / Solubility
WLOGP
-0.11
XLogP3
1.6
Consensus LogP
0.5
Log S (ESOL)
-4.77
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.23
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.27
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)
-8.56
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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