CAS RN: 206756-04-9
ecliptasaponin D
Product Availability
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3 package records1 with current stock1 grade group
- Product code: starshine_CAS206756-04-9
- Purity/Analytical Methods: >99.0%
206756-04-9 / (4aR,5S,6aR,6aS,6bR,8aR,10S,12aR,14bS)-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Basic Information
CAS
206756-04-9
Multi CAS
No
Molecular Formula
C36H58O9
Molecular Weight
634.800000
Exact Mass
634.408083
SMILES
C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@@H]([C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)O)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O
InChI
InChI=1S/C36H58O9/c1-31(2)14-15-36(30(42)43)20(16-31)19-8-9-23-33(5)12-11-25(45-29-28(41)27(40)26(39)21(18-37)44-29)32(3,4)22(33)10-13-34(23,6)35(19,7)17-24(36)38/h8,20-29,37-41H,9-18H2,1-7H3,(H,42,43)/t20-,21+,22-,23+,24-,25-,26+,27-,28+,29-,33-,34+,35+,36+/m0/s1
InChIKey
WYDPEADEZMZKNM-USLJWFFESA-N
Computed Properties
Structural Parameters
Heavy atom count
45
Fraction Csp3
0.92
Rotatable bonds
4
H-bond acceptors
8
H-bond donors
6
Molar refractivity
166.7
TPSA
156.91
LogP / Solubility
WLOGP
4.03
MLOGP
3.6
XLogP3
5.3
Consensus LogP
4.31
Log S (ESOL)
-6.05
Class (ESOL)
Insoluble
Log S (Ali)
-7.67
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.61
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
Yes
Log Kp (skin permeation)
-3.73
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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