(1R,10R)-3-hydroxy-4-methoxy-9-azatetracyclo[7.5.2.01,10.02,7]hexadeca-2(7),3,5,13-tetraen-12-one
PubChem CID: 11140214
Connections displayed (default: 10).
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| 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,10R)-3-hydroxy-4-methoxy-9-azatetracyclo[7.5.2.01,10.02,7]hexadeca-2(7),3,5,13-tetraen-12-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.4 |
| Molecular Formula | C16H17NO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JWLDGQVIEATVQI-CZUORRHYSA-N |
| Fcsp3 | 0.4375 |
| Logs | -2.589 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.779 |
| Compound Name | (1R,10R)-3-hydroxy-4-methoxy-9-azatetracyclo[7.5.2.01,10.02,7]hexadeca-2(7),3,5,13-tetraen-12-one |
| 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/c1-20-12-3-2-10-9-17-7-6-16(14(10)15(12)19)5-4-11(18)8-13(16)17/h2-5,13,19H,6-9H2,1H3/t13-,16-/m1/s1 |
| Smiles | COC1=C(C2=C(CN3CC[C@]24[C@H]3CC(=O)C=C4)C=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