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CAS 1212005-08-7 Visartiside E molecular structure lightbox
CAS RN: 1212005-08-7

Visartiside E

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  • Product code: starshine_CAS1212005-08-7
  • Purity/Analytical Methods: >99.0%
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1212005-08-7 / [(3S,4R,5S)-5-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl (E)-3-phenylprop-2-enoate

VISARTISIDE E | ((3S,4R,5S)-5-((2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl)oxy-3,4-dihydroxyoxolan-3-yl)methyl (E)-3-phenylprop-2-enoate | [(3S,4R,5S)-5-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl (E)-3-phenylprop-2-enoate

Standard CAS: 1212005-08-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1212005-08-7
Multi CAS
No
Molecular Formula
C27H32O11
Molecular Weight
532.500000
Exact Mass
532.194462
SMILES
C1[C@@]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)OCC3=CC=CC=C3)CO)O)O)(COC(=O)/C=C/C4=CC=CC=C4)O
InChI
InChI=1S/C27H32O11/c28-13-19-21(30)23(22(31)25(37-19)34-14-18-9-5-2-6-10-18)38-26-24(32)27(33,16-36-26)15-35-20(29)12-11-17-7-3-1-4-8-17/h1-12,19,21-26,28,30-33H,13-16H2/b12-11+/t19-,21-,22-,23+,24+,25-,26+,27-/m1/s1
InChIKey
MHNSACWVEAXCGK-JVYJMAPHSA-N
Synonyms
VISARTISIDE E ((3S,4R,5S)-5-((2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl)oxy-3,4-dihydroxyoxolan-3-yl)methyl (E)-3-phenylprop-2-enoate [(3S,4R,5S)-5-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl (E)-3-phenylprop-2-enoate RefChem:194490 orb1680994

Computed Properties

Structural Parameters

Heavy atom count
38
Aromatic heavy atom count
12
Fraction Csp3
0.44
Rotatable bonds
10
H-bond acceptors
11
H-bond donors
5
Molar refractivity
131
TPSA
164.37

LogP / Solubility

WLOGP
-0.27
MLOGP
-0.2
XLogP3
0.3
Consensus LogP
-0.06
Log S (ESOL)
-2.55
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.73
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.1
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)
-6.16

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
8.5

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