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CAS 104380-15-6 Homovanillyl alcohol 4-O-glucoside molecular structure lightbox
CAS RN: 104380-15-6

Homovanillyl alcohol 4-O-glucoside

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260203 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS104380-15-6
  • Purity/Analytical Methods: >99.0%
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104380-15-6 / (2S,3R,4S,5S,6R)-2-[4-(2-hydroxyethyl)-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Homovanillyl alcohol 4-O-glucoside | MEGxp0_000481 | orb1680996

Standard CAS: 104380-15-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
104380-15-6
Multi CAS
Yes
Molecular Formula
C15H22O8
Molecular Weight
330.330000
Exact Mass
330.131468
SMILES
COC1=C(C=CC(=C1)CCO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
InChI
InChI=1S/C15H22O8/c1-21-10-6-8(4-5-16)2-3-9(10)22-15-14(20)13(19)12(18)11(7-17)23-15/h2-3,6,11-20H,4-5,7H2,1H3/t11-,12-,13+,14-,15-/m1/s1
InChIKey
ZZDVZVBAZHPHLY-UXXRCYHCSA-N
Synonyms
Homovanillyl alcohol 4-O-glucoside MEGxp0_000481 orb1680996 SCHEMBL28502848 ACon1_000695

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.6
Rotatable bonds
6
H-bond acceptors
8
H-bond donors
5
Molar refractivity
78.18
TPSA
128.84

LogP / Solubility

WLOGP
-1.59
MLOGP
-1.38
XLogP3
-1.5
Consensus LogP
-1.49
Log S (ESOL)
-0.68
Class (ESOL)
Very soluble
Log S (Ali)
-1.12
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.21
Class (SILICOS-IT)
Soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.86

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
5

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