Substance Information
| In ZINC since |
Heavy atoms |
Benign functionality |
| February 2nd, 2006 |
40 |
No
|
Other Names:
(9,9'-Bi-4H-naphtho(2,3-b)pyran)-4,4'-dione, 2,2',3,3'-tetrahydro-5,5',6,6',8,8'-hexahydroxy-2,2',3,3'-tetramethyl-; Bis(naphthodihydropyran-4-one); Chaetochromin; LS-44006; NSC 345647
CHAETOCHROMIN; Chaetochromin; [9,9'-Bi-4H-naphtho[2,3-b]pyran]-4,4'-dione, 2,2',3,3'-tetrahydro-5,5',6,6',8,8'-hexahydroxy-2,2',3,3'-tetramethyl-; [9,9'-bi-4H-Naphtho[2,3-b]pyran]-4,4'-dione, 2,2',3,3'-tetrahydro-5,5',6,6',8,8'-hexahydroxy-2,2',3,3'-tetra
Isochaetochromin B1
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Physical Representations
|
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
|
Ref
Reference (pH 7)
|
5.26 |
2.17 |
-17.08 |
6 |
10 |
0 |
174 |
546.528 |
1 |
↓
|
|
Hi
High (pH 8-9.5)
|
5.26 |
4.35 |
-109.66 |
4 |
10 |
-2 |
180 |
544.512 |
1 |
↓
|
|
Mid
Mid (pH 6-8)
|
5.26 |
3.27 |
-56.68 |
5 |
10 |
-1 |
177 |
545.52 |
1 |
↓
|
Clustered Target Annotations
| Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
|
Q7ZJM1-1-V |
Human Immunodeficiency Virus Type 1 Integrase (cluster #1 Of 6), Viral |
Viruses |
2000 |
0.20 |
Binding ≤ 10μM
|
|
Z50607-1-O |
Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other |
Other |
3000 |
0.19 |
Functional ≤ 10μM
|
No pre-computed analogs available. Try a structural similarity search.
