(4aS,10bR)-Noroxomaritidine
PubChem CID: 11184826
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| Compound Synonyms | (4aS,10bR)-Noroxomaritidine, CHEBI:136557, (4aS,10bR)-8-hydroxy-9-methoxy-4,4a-dihydro-3H,6H-5,10b-ethanophenanthridin-3-one, (1R,10S)-5-hydroxy-4-methoxy-9-azatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6,13-tetraen-12-one, (1R,10S)-5-hydroxy-4-methoxy-9-azatetracyclo(7.5.2.01,10.02,7)hexadeca-2,4,6,13-tetraen-12-one, CHEMBL3899581, C21405 |
|---|---|
| Topological Polar Surface Area | 49.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 463.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1R,10S)-5-hydroxy-4-methoxy-9-azatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6,13-tetraen-12-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.4 |
| Molecular Formula | C16H17NO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VEXDOCFQMVMPHJ-HOTGVXAUSA-N |
| Fcsp3 | 0.4375 |
| Logs | -2.326 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.05 |
| Compound Name | (4aS,10bR)-Noroxomaritidine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 271.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 271.121 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 271.31 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.5727591999999997 |
| Inchi | InChI=1S/C16H17NO3/c1-20-14-8-12-10(6-13(14)19)9-17-5-4-16(12)3-2-11(18)7-15(16)17/h2-3,6,8,15,19H,4-5,7,9H2,1H3/t15-,16-/m0/s1 |
| Smiles | COC1=C(C=C2CN3CC[C@]4([C@@H]3CC(=O)C=C4)C2=C1)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Juncea (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Atriplex Parvifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Crinum Asiaticum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Crotalaria Crispata (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Eupatorium Laevigatum (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Haplopappus Deserticola (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Hesperocyparis Arizonica (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Viburnum Lantana (Plant) Rel Props:Source_db:cmaup_ingredients