Substance Information
| In ZINC since |
Heavy atoms |
Benign functionality |
| January 20th, 2006 |
40 |
No
|
Other Names:
Cucurbitacin B
[(E,6R)-6-[(2S,8S,9R,10R,13R,14S,16R)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl] acetat; e
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SMILES
Flexibase
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)
|
2.83 |
7.05 |
-17.87 |
3 |
8 |
0 |
138 |
558.712 |
6 |
↓
|
Vendor Notes
| Note Type |
Comments |
Provided By |
| Molecular_Solubility |
6.55 |
Bitter DB |
No pre-computed analogs available. Try a structural similarity search.
