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CAS 157722-21-9 Gentiournoside D molecular structure lightbox
CAS RN: 157722-21-9

Gentiournoside D

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3 package records0 with current stock1 grade group
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Batchno.20250224 1mg Out of stock Inquiry
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  • Product code: starshine_CAS157722-21-9
  • Purity/Analytical Methods: >99.0%
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157722-21-9 / (1S,4aS,6S,7R,7aS)-6-(2,3-dihydroxybenzoyl)oxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid

Standard CAS: 157722-21-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
157722-21-9
Multi CAS
No
Molecular Formula
C23H28O13
Molecular Weight
512.500000
Exact Mass
512.152991
SMILES
C[C@H]1[C@H](C[C@H]2[C@@H]1[C@@H](OC=C2C(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC(=O)C4=C(C(=CC=C4)O)O
InChI
InChI=1S/C23H28O13/c1-8-13(34-21(32)9-3-2-4-12(25)16(9)26)5-10-11(20(30)31)7-33-22(15(8)10)36-23-19(29)18(28)17(27)14(6-24)35-23/h2-4,7-8,10,13-15,17-19,22-29H,5-6H2,1H3,(H,30,31)/t8-,10+,13-,14+,15+,17+,18-,19+,22-,23-/m0/s1
InChIKey
CAKNXIQZWKLNKL-AOLCZBGXSA-N

Computed Properties

Structural Parameters

Heavy atom count
36
Aromatic heavy atom count
6
Fraction Csp3
0.57
Rotatable bonds
6
H-bond acceptors
12
H-bond donors
7
Molar refractivity
115.18
TPSA
212.67

LogP / Solubility

WLOGP
-0.96
MLOGP
-0.81
XLogP3
0.4
Consensus LogP
-0.46
Log S (ESOL)
-2.14
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.07
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-2.91
Class (SILICOS-IT)
Moderately 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)
-6.53

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
9.5

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