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CAS 78285-90-2 ECHINOCYSTIC ACID-3-GLUCOSIDE molecular structure lightbox
CAS RN: 78285-90-2

ECHINOCYSTIC ACID-3-GLUCOSIDE

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  • Product code: starshine_CAS78285-90-2
  • Purity/Analytical Methods: >99.0%
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78285-90-2 / (4aR,5R,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

Standard CAS: 78285-90-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
78285-90-2
Multi CAS
Yes
Molecular Formula
C36H58O9
Molecular Weight
634.800000
Exact Mass
634.408083
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-ZBKPBKBGSA-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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