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CAS 106644-33-1 Qingyangshengenin A molecular structure lightbox
CAS RN: 106644-33-1

Qingyangshengenin A

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5 package records0 with current stock2 grade groups
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  • Product code: starshine_CAS106644-33-1
  • Purity/Analytical Methods: >99.0%
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106644-33-1 / [(3S,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-8,14,17-trihydroxy-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] 4-hydroxybenzoate

Otophylloside A | GEA64433

Standard CAS: 106644-33-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
106644-33-1
Multi CAS
Yes
Molecular Formula
C49H72O17
Molecular Weight
933.100000
Exact Mass
932.476951
SMILES
C[C@@H]1[C@H]([C@@H](C[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]3OC)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)OC)O
InChI
InChI=1S/C49H72O17/c1-25-41(52)33(57-7)21-39(60-25)65-43-27(3)62-40(23-35(43)59-9)66-42-26(2)61-38(22-34(42)58-8)63-32-15-16-45(5)30(20-32)14-17-48(55)36(45)24-37(64-44(53)29-10-12-31(51)13-11-29)46(6)47(54,28(4)50)18-19-49(46,48)56/h10-14,25-27,32-43,51-52,54-56H,15-24H2,1-9H3/t25-,26-,27-,32+,33-,34+,35+,36-,37-,38+,39+,40+,41-,42-,43-,45+,46-,47-,48+,49-/m1/s1
InChIKey
RSTNGBYEJQYFEJ-BVRKUPONSA-N
Synonyms
Otophylloside A GEA64433

Computed Properties

Structural Parameters

Heavy atom count
66
Aromatic heavy atom count
6
Fraction Csp3
0.8
Rotatable bonds
12
H-bond acceptors
17
H-bond donors
5
Molar refractivity
232.82
TPSA
227.59

LogP / Solubility

WLOGP
4.01
MLOGP
3.61
XLogP3
2.8
Consensus LogP
3.47
Log S (ESOL)
-7.42
Class (ESOL)
Insoluble
Log S (Ali)
-10.1
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.49
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)
-5.57

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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