Terminaline
PubChem CID: 177562
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| Compound Synonyms | Terminaline, 15112-49-9, (3S,4S,5R,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,4-diol, 46M5QL9VR7, CHEBI:9455, CHEMBL2087212, C10825, AC1L42TG, (3S,4S,5R,8S,9S,10R,13S,14S,17S)-17-((1S)-1-(dimethylamino)ethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta(a)phenanthrene-3,4-diol, UNII-46M5QL9VR7, DTXSID60934175, NS00094292, Q15427892, (20S)-20-(Dimethylamino)-5alpha-pregnane-3beta,4alpha-diol, (3.BETA.,4.ALPHA.,5.ALPHA.,20S)-20-(DIMETHYLAMINO)PREGNANE-3,4-DIOL, 5.ALPHA.-PREGNANE-3.BETA.,4.ALPHA.-DIOL, 20.ALPHA.-(DIMETHYLAMINO)-, PREGNANE-3,4-DIOL, 20-(DIMETHYLAMINO)-, (3.BETA.,4.ALPHA.,5.ALPHA.,20S)-, (1S,3aS,3bS,5aR,6S,7S,9aR,9bS,11aS)-1-[(1S)-1-(dimethylamino)ethyl]-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthrene-6,7-diol |
|---|---|
| Topological Polar Surface Area | 43.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 536.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (3S,4S,5R,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,4-diol |
| Prediction Hob | 1.0 |
| Xlogp | 4.7 |
| Molecular Formula | C23H41NO2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QTNGLMWAVBOBLJ-RCFZRFIHSA-N |
| Fcsp3 | 1.0 |
| Logs | -3.475 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.483 |
| Compound Name | Terminaline |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 363.314 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 363.314 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 363.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.9484332 |
| Inchi | InChI=1S/C23H41NO2/c1-14(24(4)5)16-8-9-17-15-6-7-19-21(26)20(25)11-13-23(19,3)18(15)10-12-22(16,17)2/h14-21,25-26H,6-13H2,1-5H3/t14-,15-,16+,17-,18-,19-,20-,21-,22+,23+/m0/s1 |
| Smiles | C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H]([C@H]4O)O)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 Pachysandra Terminalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all