CAS RN: 116521-73-4
Moluccanin
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251128 | 5mg / 10mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS116521-73-4
- Purity/Analytical Methods: >99.0%
116521-73-4 / 3-(4-hydroxy-3,5-dimethoxyphenyl)-2-(hydroxymethyl)-2,3-dihydropyrano[3,2-g][1,4]benzodioxin-7-one
Moluccanin | 3-(4-Hydroxy-3,5-dimethoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-7H-[1,4]dioxino[2,3-g]chromen-7-one | 3-(4-hydroxy-3,5-dimethoxyphenyl)-2-(hydroxymethyl)-2,3-dihydropyrano[3,2-g][1,4]benzodioxin-7-one
Basic Information
CAS
116521-73-4
Multi CAS
Yes
Molecular Formula
C20H18O8
Molecular Weight
386.400000
Exact Mass
386.100168
SMILES
COC1=CC(=CC(=C1O)OC)C2C(OC3=C(O2)C=C4C(=C3)C=CC(=O)O4)CO
InChI
InChI=1S/C20H18O8/c1-24-15-6-11(7-16(25-2)19(15)23)20-17(9-21)26-13-5-10-3-4-18(22)27-12(10)8-14(13)28-20/h3-8,17,20-21,23H,9H2,1-2H3
InChIKey
GBLZBLJGCQTQMB-UHFFFAOYSA-N
Synonyms
Moluccanin
3-(4-Hydroxy-3,5-dimethoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-7H-[1,4]dioxino[2,3-g]chromen-7-one
3-(4-hydroxy-3,5-dimethoxyphenyl)-2-(hydroxymethyl)-2,3-dihydropyrano[3,2-g][1,4]benzodioxin-7-one
orb1307028
HY-N6254
Computed Properties
Structural Parameters
Heavy atom count
28
Aromatic heavy atom count
16
Fraction Csp3
0.25
Rotatable bonds
4
H-bond acceptors
8
H-bond donors
2
Molar refractivity
98.57
TPSA
107.59
LogP / Solubility
WLOGP
2.39
MLOGP
2.12
XLogP3
2.1
Consensus LogP
2.2
Log S (ESOL)
-3.9
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.45
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.63
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.38
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4
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