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CAS 111518-94-6 Nyasicoside molecular structure lightbox
CAS RN: 111518-94-6

Nyasicoside

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  • Product code: starshine_CAS111518-94-6
  • Purity/Analytical Methods: >99.0%
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111518-94-6 / (2R,3R,4S,5S,6R)-2-[(1R,2R)-1,5-bis(3,4-dihydroxyphenyl)-1-hydroxypent-4-yn-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,3R,4S,5S,6R)-2-[(1R,2S)-1,5-bis(3,4-dihydroxyphenyl)-1-hydroxypent-4-yn-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol | CHEMBL486800

Standard CAS: 111518-94-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
111518-94-6
Multi CAS
Yes
Molecular Formula
C23H26O11
Molecular Weight
478.400000
Exact Mass
478.147512
SMILES
C1=CC(=C(C=C1C#CC[C@H]([C@@H](C2=CC(=C(C=C2)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O
InChI
InChI=1S/C23H26O11/c24-10-18-20(30)21(31)22(32)23(34-18)33-17(19(29)12-5-7-14(26)16(28)9-12)3-1-2-11-4-6-13(25)15(27)8-11/h4-9,17-32H,3,10H2/t17-,18-,19-,20-,21+,22-,23-/m1/s1
InChIKey
STEZVHWESYNLGU-XRWAXFQNSA-N
Synonyms
(2R,3R,4S,5S,6R)-2-[(1R,2S)-1,5-bis(3,4-dihydroxyphenyl)-1-hydroxypent-4-yn-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol CHEMBL486800

Computed Properties

Structural Parameters

Heavy atom count
34
Aromatic heavy atom count
12
Fraction Csp3
0.39
Rotatable bonds
6
H-bond acceptors
11
H-bond donors
9
Molar refractivity
114.64
TPSA
200.53

LogP / Solubility

WLOGP
-0.83
MLOGP
-0.7
XLogP3
-0.2
Consensus LogP
-0.58
Log S (ESOL)
-2.15
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.88
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.8
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)
-6.23

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
6

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