epipachysamine-E-5-en-4-one
PubChem CID: 44587247
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL496259, epipachysamine-E-5-en-4-one, BDBM50272519 |
|---|---|
| Topological Polar Surface Area | 58.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 810.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Uniprot Id | P22303, P06276 |
| Iupac Name | N-[(3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[(1S)-1-(methylamino)ethyl]-4-oxo-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]-3-methylbut-2-enamide |
| Prediction Hob | 0.0 |
| Target Id | NPT204, NPT439 |
| Xlogp | 5.7 |
| Molecular Formula | C27H42N2O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CLUQFEVBBPGSGA-FXLGMTMQSA-N |
| Fcsp3 | 0.7777777777777778 |
| Logs | -5.184 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.868 |
| Compound Name | epipachysamine-E-5-en-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 426.325 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 426.325 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 426.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.171299 |
| Inchi | InChI=1S/C27H42N2O2/c1-16(2)15-24(30)29-23-12-14-27(5)21-11-13-26(4)19(17(3)28-6)9-10-20(26)18(21)7-8-22(27)25(23)31/h8,15,17-21,23,28H,7,9-14H2,1-6H3,(H,29,30)/t17-,18-,19+,20-,21-,23-,26+,27+/m0/s1 |
| Smiles | C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4=O)NC(=O)C=C(C)C)C)C)NC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alpinia Galanga (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Ampelopsis Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Cassia Leptophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Cneorum Pulverulentum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Sarcococca Hookeriana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all