Substance Information
| In ZINC since |
Heavy atoms |
Benign functionality |
| November 9th, 2010 |
40 |
No
|
Other Names:
19-Nor-9-beta,10-alpha-lanosta-1,5,23-triene-3,11,22-trione, 2,16-alpha,20,25-tetrahydroxy-9-methyl-, 25-acetate; 19-Nor-9beta,10alpha-lanosta-1,5,23-triene-3,11,22-trione, 2,16alpha,20,25-tetrahydroxy-9-methyl-, 25-acetate; 19-Norlanosta-1,5,23-triene-3,
CPD-5203; cucurbitacin E
cucurbitacin E,Cucurbitacins
[(E)-6-(2,16-dihydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthren-17-yl)-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl] acetate
Download:
MOL2
SDF
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)
|
3.39 |
9.51 |
-15.97 |
3 |
8 |
0 |
138 |
556.696 |
6 |
↓
|
Vendor Notes
| Note Type |
Comments |
Provided By |
| Molecular_Solubility |
6.858 |
Bitter DB |
No pre-computed analogs available. Try a structural similarity search.
![7,8,9,10,12,13,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthrene-3,11-quinone](http://zinc12.docking.org/img/rings/94198.gif)