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CAS 114586-47-9 Thevebioside molecular structure lightbox
CAS RN: 114586-47-9

Thevebioside

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  • Product code: starshine_CAS114586-47-9
  • Purity/Analytical Methods: >99.0%
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114586-47-9 / 3-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-3-[(2R,3S,4S,5S,6S)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one

AKOS032948732

Standard CAS: 114586-47-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
114586-47-9
Multi CAS
Yes
Molecular Formula
C36H56O13
Molecular Weight
696.800000
Exact Mass
696.372092
SMILES
C[C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)C)O)OC)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O
InChI
InChI=1S/C36H56O13/c1-17-30(49-32-28(41)27(40)26(39)24(15-37)48-32)31(44-4)29(42)33(46-17)47-20-7-10-34(2)19(14-20)5-6-23-22(34)8-11-35(3)21(9-12-36(23,35)43)18-13-25(38)45-16-18/h13,17,19-24,26-33,37,39-43H,5-12,14-16H2,1-4H3/t17-,19+,20-,21+,22-,23+,24+,26+,27-,28+,29-,30-,31-,32-,33-,34-,35+,36-/m0/s1
InChIKey
LBCSKUSUYQVKDB-BHJCMSARSA-N
Synonyms
AKOS032948732

Computed Properties

Structural Parameters

Heavy atom count
49
Fraction Csp3
0.92
Rotatable bonds
7
H-bond acceptors
13
H-bond donors
6
Molar refractivity
170.37
TPSA
193.83

LogP / Solubility

WLOGP
0.93
MLOGP
0.88
XLogP3
0.5
Consensus LogP
0.77
Log S (ESOL)
-4.29
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.95
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.8
Class (SILICOS-IT)
Slightly 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)
-6.31

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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