CAS RN: 1316224-76-6
8-formyl ophiopogonanone B
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.20260513 | 10mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1316224-76-6
- Purity/Analytical Methods: >99.0%
1316224-76-6 / (3R)-5,7-dihydroxy-3-[(4-methoxyphenyl)methyl]-6-methyl-4-oxo-2,3-dihydrochromene-8-carbaldehyde
Basic Information
CAS
1316224-76-6
Multi CAS
No
Molecular Formula
C19H18O6
Molecular Weight
342.300000
Exact Mass
342.110338
SMILES
CC1=C(C(=C2C(=C1O)C(=O)[C@@H](CO2)CC3=CC=C(C=C3)OC)C=O)O
InChI
InChI=1S/C19H18O6/c1-10-16(21)14(8-20)19-15(17(10)22)18(23)12(9-25-19)7-11-3-5-13(24-2)6-4-11/h3-6,8,12,21-22H,7,9H2,1-2H3/t12-/m1/s1
InChIKey
RDMYSZGUHAXMQC-GFCCVEGCSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
12
Fraction Csp3
0.26
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
2
Molar refractivity
89.91
TPSA
93.06
LogP / Solubility
WLOGP
2.66
MLOGP
2.36
XLogP3
3.6
Consensus LogP
2.87
Log S (ESOL)
-3.73
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.29
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.57
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)
-2.92
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3
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