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CAS 139726-35-5 Tenuifoliside A molecular structure lightbox
CAS RN: 139726-35-5

Tenuifoliside A

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Batchno.20250521 10mg In stock Shanghai Inquiry
  • Product code: starshine_CAS139726-35-5
  • Purity/Analytical Methods: >99.0%
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139726-35-5 / [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxyoxolan-2-yl]oxyoxan-2-yl]methyl 4-hydroxybenzoate

Standard CAS: 139726-35-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
139726-35-5
Multi CAS
No
Molecular Formula
C31H38O17
Molecular Weight
682.600000
Exact Mass
682.210900
SMILES
COC1=CC(=CC(=C1OC)OC)/C=C/C(=O)O[C@H]2[C@@H]([C@H](O[C@@]2(CO)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C4=CC=C(C=C4)O)O)O)O)CO)O
InChI
InChI=1S/C31H38O17/c1-41-18-10-15(11-19(42-2)27(18)43-3)4-9-22(35)46-28-24(37)20(12-32)47-31(28,14-33)48-30-26(39)25(38)23(36)21(45-30)13-44-29(40)16-5-7-17(34)8-6-16/h4-11,20-21,23-26,28,30,32-34,36-39H,12-14H2,1-3H3/b9-4+/t20-,21-,23-,24-,25+,26-,28+,30-,31+/m1/s1
InChIKey
BBUQNXDJRVCZTI-FNUXIAMKSA-N

Computed Properties

Structural Parameters

Heavy atom count
48
Aromatic heavy atom count
12
Fraction Csp3
0.48
Rotatable bonds
13
H-bond acceptors
17
H-bond donors
7
Molar refractivity
158.95
TPSA
249.59

LogP / Solubility

WLOGP
-1.54
MLOGP
-1.29
XLogP3
-0.5
Consensus LogP
-1.11
Log S (ESOL)
-2.43
Class (ESOL)
Moderately soluble
Log S (Ali)
-4.05
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.38
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)
-7.97

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
9

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