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CAS 101140-06-1 AMENTOFLAVONE molecular structure lightbox
CAS RN: 101140-06-1

AMENTOFLAVONE

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  • Product code: starshine_CAS101140-06-1
  • Purity/Analytical Methods: >99.0%
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101140-06-1 / 3-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one

Amentoflavone | Didemethyl-ginkgetin | 3',8''-Biapigenin

Standard CAS: 101140-06-1 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
101140-06-1
Multi CAS
Yes
Molecular Formula
C30H18O10
Molecular Weight
538.500000
Exact Mass
538.089997
SMILES
C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4=C(OC5=CC(=CC(=C5C4=O)O)O)C6=CC=C(C=C6)O)O
InChI
InChI=1S/C30H18O10/c31-15-5-1-13(2-6-15)22-12-21(37)24-19(35)11-20(36)26(30(24)39-22)27-28(38)25-18(34)9-17(33)10-23(25)40-29(27)14-3-7-16(32)8-4-14/h1-12,31-36H
InChIKey
IQAMTZLKUHMPPE-UHFFFAOYSA-N
Synonyms
Amentoflavone Didemethyl-ginkgetin 3',8''-Biapigenin Tridemethylsciadopitysin DTXSID20167225

Physical Properties

Melting Point
259 - 261 °C
Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
40
Aromatic heavy atom count
32
Rotatable bonds
3
H-bond acceptors
10
H-bond donors
6
Molar refractivity
144.82
TPSA
181.8

LogP / Solubility

WLOGP
5.13
MLOGP
4.56
XLogP3
5
Consensus LogP
4.9
Log S (ESOL)
-6.81
Class (ESOL)
Insoluble
Log S (Ali)
-7.68
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.78
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.36

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
5.5

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