![CAS 114567-33-8 9,11-Dihydroxy-6-methoxy-10-methyl[1]benzopyrano[3,4-b][1]benzopyran-12(6H)-one molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/114567-33-8.gif)
CAS RN: 114567-33-8
9,11-Dihydroxy-6-methoxy-10-methyl[1]benzopyrano[3,4-b][1]benzopyran-12(6H)-one
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS114567-33-8
- Purity/Analytical Methods: >99.0%
114567-33-8 / 9,11-dihydroxy-6-methoxy-10-methyl-6H-chromeno[3,4-b]chromen-12-one
boeravinone A | 9,11-dihydroxy-6-methoxy-10-methyl-6H-chromeno[3,4-b]chromen-12-one | 9,11-dihydroxy-6-methoxy-10-methyl-6H-chromeno(3,4-b)chromen-12-one
Basic Information
CAS
114567-33-8
Multi CAS
No
Molecular Formula
C18H14O6
Molecular Weight
326.300000
Exact Mass
326.079038
SMILES
CC1=C(C2=C(C=C1O)OC3=C(C2=O)C4=CC=CC=C4OC3OC)O
InChI
InChI=1S/C18H14O6/c1-8-10(19)7-12-14(15(8)20)16(21)13-9-5-3-4-6-11(9)24-18(22-2)17(13)23-12/h3-7,18-20H,1-2H3
InChIKey
TXTGITRXQUOAJM-UHFFFAOYSA-N
Synonyms
boeravinone A
9,11-dihydroxy-6-methoxy-10-methyl-6H-chromeno[3,4-b]chromen-12-one
9,11-dihydroxy-6-methoxy-10-methyl-6H-chromeno(3,4-b)chromen-12-one
RefChem:120853
6a,12a-Dehydro-9,11-dihydroxy-6-methoxy-10-methylrotenone
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
16
Fraction Csp3
0.17
Rotatable bonds
1
H-bond acceptors
6
H-bond donors
2
Molar refractivity
86.36
TPSA
89.13
LogP / Solubility
WLOGP
3.22
MLOGP
2.85
XLogP3
2.9
Consensus LogP
2.99
Log S (ESOL)
-4.32
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.56
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)
-2.43
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3.5
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![CAS 114567-34-9 10-Methyl-6,9,11-trihydroxy[1]benzopyrano[3,4-b][1]benzopyran-12(6H)-one molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/114567-34-9.gif)
