CAS RN: 1450878-89-3
5-MethoxyPinocembroside
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS1450878-89-3
- Purity/Analytical Methods: >99.0%
1450878-89-3 / (2S)-5-methoxy-2-phenyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
Basic Information
CAS
1450878-89-3
Multi CAS
No
Molecular Formula
C22H24O9
Molecular Weight
432.400000
Exact Mass
432.142032
SMILES
COC1=CC(=CC2=C1C(=O)C[C@H](O2)C3=CC=CC=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
InChI
InChI=1S/C22H24O9/c1-28-15-7-12(29-22-21(27)20(26)19(25)17(10-23)31-22)8-16-18(15)13(24)9-14(30-16)11-5-3-2-4-6-11/h2-8,14,17,19-23,25-27H,9-10H2,1H3/t14-,17+,19+,20-,21+,22+/m0/s1
InChIKey
RRNVUIVTKIOLBO-YMTXFHFDSA-N
Computed Properties
Structural Parameters
Heavy atom count
31
Aromatic heavy atom count
12
Fraction Csp3
0.41
Rotatable bonds
5
H-bond acceptors
9
H-bond donors
4
Molar refractivity
106.15
TPSA
134.91
LogP / Solubility
WLOGP
0.58
MLOGP
0.54
XLogP3
0.7
Consensus LogP
0.61
Log S (ESOL)
-2.84
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.52
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.55
Class (SILICOS-IT)
Poorly 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)
-4.95
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
No
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
6
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![CAS 1450925-06-0 (R)-3,3′-Bis[4-(1-naphthalenyl)phenyl]-1,1′-binaphthyl-2,2′-diyl Hydrogenphosphate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1450925-06-0(2).gif)
