Hookerianamide J
PubChem CID: 25016666
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| Compound Synonyms | HOOKERIANAMIDE J, CHEMBL496487, CHEBI:66022, (20S)-20-(N,N-dimethylamino)-3beta-(N-senecoylamino)-5alpha-preg-16-en-4beta-ol, N-[(3beta,4beta,5alpha,20S)-20-(dimethylamino)-4-hydroxypregn-16-en-3-yl]-3-methylbut-2-enamide, DTXSID701127650, BDBM50272489, 1041464-43-0, Q27134525, (20S)-20-(N,N-dimethylamino)-3beta-(N-senecoylamino)-5alpha-pregn-16-en-4beta-ol, N-[(3I(2),4I(2),5I+/-,20S)-20-(Dimethylamino)-4-hydroxypregn-16-en-3-yl]-3-methyl-2-butenamide, N-[(3S,4R,5R,8R,9S,10R,13S,14S)-17-[(1S)-1-(dimethylamino)ethyl]-4-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-3-methylbut-2-enamide |
|---|---|
| Topological Polar Surface Area | 52.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 797.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Uniprot Id | P22303, P06276 |
| Iupac Name | N-[(3S,4R,5R,8R,9S,10R,13S,14S)-17-[(1S)-1-(dimethylamino)ethyl]-4-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-3-methylbut-2-enamide |
| Prediction Hob | 0.0 |
| Target Id | NPT204, NPT439 |
| Xlogp | 5.4 |
| Molecular Formula | C28H46N2O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UBWMSSICUOCSHT-BJHCZKLTSA-N |
| Fcsp3 | 0.8214285714285714 |
| Logs | -4.84 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.637 |
| Compound Name | Hookerianamide J |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 442.356 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 442.356 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 442.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.9368656 |
| Inchi | InChI=1S/C28H46N2O2/c1-17(2)16-25(31)29-24-13-15-28(5)22-12-14-27(4)20(18(3)30(6)7)10-11-21(27)19(22)8-9-23(28)26(24)32/h10,16,18-19,21-24,26,32H,8-9,11-15H2,1-7H3,(H,29,31)/t18-,19-,21-,22-,23-,24-,26+,27+,28+/m0/s1 |
| Smiles | C[C@@H](C1=CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H]([C@@H]4O)NC(=O)C=C(C)C)C)C)N(C)C |
| 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