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CAS 100432-87-9 Dihydroresveratrol 3-O-glucoside molecular structure lightbox
CAS RN: 100432-87-9

Dihydroresveratrol 3-O-glucoside

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250207 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS100432-87-9
  • Purity/Analytical Methods: >99.0%
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100432-87-9 / (2S,3R,4S,5S,6R)-2-[3-hydroxy-5-[2-(4-hydroxyphenyl)ethyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Dihydroresveratrol 3-O-glucoside | (2S,3R,4S,5S,6R)-2-[3-hydroxy-5-[2-(4-hydroxyphenyl)ethyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol | Glucoside, 3-hydroxy-5-(p-hydroxyphenethyl)phenyl

Standard CAS: 100432-87-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
100432-87-9
Multi CAS
Yes
Molecular Formula
C20H24O8
Molecular Weight
392.400000
Exact Mass
392.147118
SMILES
C1=CC(=CC=C1CCC2=CC(=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O
InChI
InChI=1S/C20H24O8/c21-10-16-17(24)18(25)19(26)20(28-16)27-15-8-12(7-14(23)9-15)2-1-11-3-5-13(22)6-4-11/h3-9,16-26H,1-2,10H2/t16-,17-,18+,19-,20-/m1/s1
InChIKey
GMYAXWBDOODSNF-OUUBHVDSSA-N
Synonyms
Dihydroresveratrol 3-O-glucoside (2S,3R,4S,5S,6R)-2-[3-hydroxy-5-[2-(4-hydroxyphenyl)ethyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol Glucoside, 3-hydroxy-5-(p-hydroxyphenethyl)phenyl Dihydroresveratrol3-O-glucoside orb1682753

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
12
Fraction Csp3
0.4
Rotatable bonds
6
H-bond acceptors
8
H-bond donors
6
Molar refractivity
98.02
TPSA
139.84

LogP / Solubility

WLOGP
0.06
MLOGP
0.08
XLogP3
1
Consensus LogP
0.38
Log S (ESOL)
-2.23
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.82
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.98
Class (SILICOS-IT)
Moderately 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)
-5.07

Drug-likeness / Medicinal Chemistry

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

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