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CAS 164991-86-0 Orcinol gentiobioside molecular structure lightbox
CAS RN: 164991-86-0

Orcinol gentiobioside

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Batchno.20260129 10mg Out of stock Inquiry
  • Product code: starshine_CAS164991-86-0
  • Purity/Analytical Methods: >99.0%
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164991-86-0 / (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-hydroxy-5-methylphenoxy)oxan-2-yl]methoxy]oxane-3,4,5-triol

Standard CAS: 164991-86-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
164991-86-0
Multi CAS
No
Molecular Formula
C19H28O12
Molecular Weight
448.400000
Exact Mass
448.158076
SMILES
CC1=CC(=CC(=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O)O
InChI
InChI=1S/C19H28O12/c1-7-2-8(21)4-9(3-7)29-19-17(27)15(25)13(23)11(31-19)6-28-18-16(26)14(24)12(22)10(5-20)30-18/h2-4,10-27H,5-6H2,1H3/t10-,11-,12-,13-,14+,15+,16-,17-,18-,19-/m1/s1
InChIKey
XZPNBJLXZMBECP-SKYGPZSASA-N

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
6
Fraction Csp3
0.68
Rotatable bonds
6
H-bond acceptors
12
H-bond donors
8
Molar refractivity
99.87
TPSA
198.76

LogP / Solubility

WLOGP
-3.3
MLOGP
-2.87
XLogP3
-2.4
Consensus LogP
-2.86
Log S (ESOL)
-0.29
Class (ESOL)
Very soluble
Log S (Ali)
-0.86
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.56
Class (SILICOS-IT)
Very 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)
-7.8

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
7.5

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