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CAS 1642306-14-6 Otophylloside T molecular structure lightbox
CAS RN: 1642306-14-6

Otophylloside T

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  • Product code: starshine_CAS1642306-14-6
  • Purity/Analytical Methods: >99.0%
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1642306-14-6 / [(3S,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-3-[(2R,4S,5S,6R)-5-[(2S,4S,5R,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-8,14,17-trihydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] 4-hydroxybenzoate

Standard CAS: 1642306-14-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1642306-14-6
Multi CAS
No
Molecular Formula
C48H70O18
Molecular Weight
935.100000
Exact Mass
934.456215
SMILES
C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2OC)O[C@@H]3[C@H](O[C@H](C[C@@H]3O)O[C@H]4CC[C@@]5([C@H]6C[C@H]([C@@]7([C@@](CC[C@@]7([C@@]6(CC=C5C4)O)O)(C(=O)C)O)C)OC(=O)C8=CC=C(C=C8)O)C)C)C)O)OC)O
InChI
InChI=1S/C48H70O18/c1-23-37(52)41(59-8)38(53)43(62-23)66-40-25(3)61-36(21-32(40)58-7)65-39-24(2)60-35(20-31(39)51)63-30-14-15-44(5)28(19-30)13-16-47(56)33(44)22-34(64-42(54)27-9-11-29(50)12-10-27)45(6)46(55,26(4)49)17-18-48(45,47)57/h9-13,23-25,30-41,43,50-53,55-57H,14-22H2,1-8H3/t23-,24-,25-,30+,31+,32+,33-,34-,35+,36+,37-,38-,39-,40-,41+,43+,44+,45-,46-,47+,48-/m1/s1
InChIKey
HWUSUCZTLAUDEY-ZXGBNUOESA-N

Computed Properties

Structural Parameters

Heavy atom count
66
Aromatic heavy atom count
6
Fraction Csp3
0.79
Rotatable bonds
11
H-bond acceptors
18
H-bond donors
7
Molar refractivity
229.42
TPSA
258.82

LogP / Solubility

WLOGP
2.32
MLOGP
2.13
XLogP3
1.3
Consensus LogP
1.92
Log S (ESOL)
-6.44
Class (ESOL)
Insoluble
Log S (Ali)
-8.9
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.99
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)
-6.77

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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