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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 lightbox
CAS RN: 114567-34-9

10-Methyl-6,9,11-trihydroxy[1]benzopyrano[3,4-b][1]benzopyran-12(6H)-one

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2 package records0 with current stock2 grade groups
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  • Product code: starshine_CAS114567-34-9
  • Purity/Analytical Methods: >99.0%
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114567-34-9 / 6,9,11-trihydroxy-10-methyl-6H-chromeno[3,4-b]chromen-12-one

boeravinone B | 6,9,11-trihydroxy-10-methyl-6H-chromeno[3,4-b]chromen-12-one | DTXSID101317716

Standard CAS: 114567-34-9 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
114567-34-9
Multi CAS
Yes
Molecular Formula
C17H12O6
Molecular Weight
312.270000
Exact Mass
312.063388
SMILES
CC1=C(C2=C(C=C1O)OC3=C(C2=O)C4=CC=CC=C4OC3O)O
InChI
InChI=1S/C17H12O6/c1-7-9(18)6-11-13(14(7)19)15(20)12-8-4-2-3-5-10(8)23-17(21)16(12)22-11/h2-6,17-19,21H,1H3
InChIKey
YVVDYYFGAWQOGB-UHFFFAOYSA-N
Synonyms
boeravinone B 6,9,11-trihydroxy-10-methyl-6H-chromeno[3,4-b]chromen-12-one DTXSID101317716 6a,12a-Dehydro-6,9,11-trihydroxy-10-methylrotenone 6,9,11-Trihydroxy-10-methyl-6a,12a-dehydroretenoid

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
16
Fraction Csp3
0.12
H-bond acceptors
6
H-bond donors
3
Molar refractivity
81.57
TPSA
100.13

LogP / Solubility

WLOGP
2.56
MLOGP
2.27
XLogP3
2.4
Consensus LogP
2.41
Log S (ESOL)
-3.91
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.97
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.82
Class (SILICOS-IT)
Poorly 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)
-2.81

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3.5

Safety & Transport

Pictogram(s)
Acute Toxic Irritant Environmental Hazard
Signal
Danger
GHS Hazard Statements
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation] H400 (100%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P273, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501

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