(E)-N-[(2S,3S,4R,8R,9S,10R,13R,17S)-17-[(1S)-1-(dimethylamino)ethyl]-2,4-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-methylbut-2-enamide
PubChem CID: 44358199
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL337494, BDBM50421629 |
|---|---|
| Topological Polar Surface Area | 72.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 835.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Uniprot Id | P22303 |
| Iupac Name | (E)-N-[(2S,3S,4R,8R,9S,10R,13R,17S)-17-[(1S)-1-(dimethylamino)ethyl]-2,4-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-methylbut-2-enamide |
| Prediction Hob | 0.0 |
| Target Id | NPT204 |
| Xlogp | 4.2 |
| Molecular Formula | C28H46N2O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QVNOTNUGUHMPDI-AIWDQZKNSA-N |
| Fcsp3 | 0.8214285714285714 |
| Logs | -4.084 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.358 |
| Compound Name | (E)-N-[(2S,3S,4R,8R,9S,10R,13R,17S)-17-[(1S)-1-(dimethylamino)ethyl]-2,4-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-methylbut-2-enamide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 458.351 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 458.351 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 458.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.012459400000001 |
| Inchi | InChI=1S/C28H46N2O3/c1-8-16(2)26(33)29-24-23(31)15-28(5)21-13-14-27(4)19(17(3)30(6)7)11-12-20(27)18(21)9-10-22(28)25(24)32/h8,12,17-19,21-25,31-32H,9-11,13-15H2,1-7H3,(H,29,33)/b16-8+/t17-,18-,19+,21-,22?,23-,24-,25+,27+,28+/m0/s1 |
| Smiles | C/C=C(\C)/C(=O)N[C@H]1[C@H](C[C@@]2([C@H]3CC[C@@]4([C@H](CC=C4[C@@H]3CCC2[C@H]1O)[C@H](C)N(C)C)C)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acacia Saligna (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Eucalyptus Saligna (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Hakea Saligna (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Melicope Sarcococca (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Sarcococca Coriacea (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Sarcococca Hookeriana (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Sarcococca Pruniformis (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Sarcococca Saligna (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Sarcococca Vagans (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Sarcococca Wallichii (Plant) Rel Props:Reference: