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CAS 139726-36-6 Tenuifoliside B molecular structure lightbox
CAS RN: 139726-36-6

Tenuifoliside B

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4 package records0 with current stock1 grade group
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  • Product code: starshine_CAS139726-36-6
  • Purity/Analytical Methods: >99.0%
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139726-36-6 / [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2S,3S,4R,5R)-4-hydroxy-3-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxyoxan-2-yl]methyl 4-hydroxybenzoate

Standard CAS: 139726-36-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
139726-36-6
Multi CAS
No
Molecular Formula
C30H36O17
Molecular Weight
668.600000
Exact Mass
668.195250
SMILES
COC1=CC(=CC(=C1O)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/C30H36O17/c1-41-17-9-14(10-18(42-2)22(17)35)3-8-21(34)45-27-24(37)19(11-31)46-30(27,13-32)47-29-26(39)25(38)23(36)20(44-29)12-43-28(40)15-4-6-16(33)7-5-15/h3-10,19-20,23-27,29,31-33,35-39H,11-13H2,1-2H3/b8-3+/t19-,20-,23-,24-,25+,26-,27+,29-,30+/m1/s1
InChIKey
HBYKIOIUVMDUIK-GUJRDUPISA-N

Computed Properties

Structural Parameters

Heavy atom count
47
Aromatic heavy atom count
12
Fraction Csp3
0.47
Rotatable bonds
12
H-bond acceptors
17
H-bond donors
8
Molar refractivity
154.06
TPSA
260.59

LogP / Solubility

WLOGP
-1.84
MLOGP
-1.56
XLogP3
-0.9
Consensus LogP
-1.43
Log S (ESOL)
-2.22
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.72
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.92
Class (SILICOS-IT)
Poorly 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)
-8.1

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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