CAS RN: 147663-91-0
Magnolianin
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20260108 | 5mg | Out of stock | Inquiry |
- Product code: starshine_CAS147663-91-0
- Purity/Analytical Methods: >99.0%
147663-91-0 / 5-[(2S,3S)-3-[[2-(2-hydroxy-5-prop-2-enylphenyl)-4-prop-2-enylphenoxy]methyl]-7-prop-2-enyl-5-(4-prop-2-enylphenoxy)-2,3-dihydro-1,4-benzodioxin-2-yl]-3-(4-prop-2-enylphenoxy)benzene-1,2-diol
Basic Information
CAS
147663-91-0
Multi CAS
No
Molecular Formula
C54H50O8
Molecular Weight
827.000000
Exact Mass
826.350569
SMILES
C=CCC1=CC=C(C=C1)OC2=CC(=CC3=C2O[C@H]([C@@H](O3)C4=CC(=C(C(=C4)OC5=CC=C(C=C5)CC=C)O)O)COC6=C(C=C(C=C6)CC=C)C7=C(C=CC(=C7)CC=C)O)CC=C
InChI
InChI=1S/C54H50O8/c1-6-11-35-16-22-41(23-17-35)59-48-33-40(32-46(56)52(48)57)53-51(34-58-47-27-21-38(14-9-4)29-44(47)43-28-37(13-8-3)20-26-45(43)55)62-54-49(30-39(15-10-5)31-50(54)61-53)60-42-24-18-36(12-7-2)19-25-42/h6-10,16-33,51,53,55-57H,1-5,11-15,34H2/t51-,53-/m0/s1
InChIKey
CEXVGDLGKOJDMY-XXWZEBKPSA-N
Computed Properties
Structural Parameters
Heavy atom count
62
Aromatic heavy atom count
36
Fraction Csp3
0.15
Rotatable bonds
19
H-bond acceptors
8
H-bond donors
3
Molar refractivity
245.57
TPSA
106.84
LogP / Solubility
WLOGP
12.66
MLOGP
11.21
XLogP3
13.9
Consensus LogP
12.59
Log S (ESOL)
-12.12
Class (ESOL)
Insoluble
Log S (Ali)
-15.48
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-17.82
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
1.22
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
7
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