CAS RN: 103553-98-6
3,7-O-Diacetylpibanksin
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS103553-98-6
- Purity/Analytical Methods: >99.0%
103553-98-6 / [(2R,3R)-7-acetyloxy-5-hydroxy-4-oxo-2-phenyl-2,3-dihydrochromen-3-yl] acetate
3,7-O-Diacetylpinobanksin | 3,7-O-Diacetylpibanksin | 3,7-Di-O-acetylpinobanksin
Basic Information
CAS
103553-98-6
Multi CAS
Yes
Molecular Formula
C19H16O7
Molecular Weight
356.300000
Exact Mass
356.089603
SMILES
CC(=O)O[C@@H]1[C@H](OC2=CC(=CC(=C2C1=O)O)OC(=O)C)C3=CC=CC=C3
InChI
InChI=1S/C19H16O7/c1-10(20)24-13-8-14(22)16-15(9-13)26-18(12-6-4-3-5-7-12)19(17(16)23)25-11(2)21/h3-9,18-19,22H,1-2H3/t18-,19+/m1/s1
InChIKey
JHHPBJCBJRYFGP-MOPGFXCFSA-N
Synonyms
3,7-O-Diacetylpinobanksin
3,7-O-Diacetylpibanksin
3,7-Di-O-acetylpinobanksin
Populigenin
[(2R,3R)-7-acetyloxy-5-hydroxy-4-oxo-2-phenyl-2,3-dihydrochromen-3-yl] acetate
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
12
Fraction Csp3
0.21
Rotatable bonds
3
H-bond acceptors
7
H-bond donors
1
Molar refractivity
89.11
TPSA
99.13
LogP / Solubility
WLOGP
2.57
MLOGP
2.28
XLogP3
2.9
Consensus LogP
2.58
Log S (ESOL)
-3.81
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.33
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.47
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
Yes
Log Kp (skin permeation)
-3.07
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
3.5
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