4a-Dehydroxycrinamabine
PubChem CID: 398935
Connections displayed (default: 10).
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| Compound Synonyms | 4a-dehydroxycrinamabine, CHEMBL4467382, NSC709249, NSC-709249 |
|---|---|
| Topological Polar Surface Area | 62.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 446.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,13R,16S,17R)-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9-triene-16,17-diol |
| Prediction Hob | 1.0 |
| Xlogp | 0.9 |
| Molecular Formula | C16H19NO4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DLYIURZCCWSUKD-MWNCTCPHSA-N |
| Fcsp3 | 0.625 |
| Logs | -2.293 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.703 |
| Compound Name | 4a-Dehydroxycrinamabine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 289.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 289.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 289.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.393330371428571 |
| Inchi | InChI=1S/C16H19NO4/c18-11-1-2-14-16(15(11)19)3-4-17(14)7-9-5-12-13(6-10(9)16)21-8-20-12/h5-6,11,14-15,18-19H,1-4,7-8H2/t11-,14+,15-,16-/m0/s1 |
| Smiles | C1C[C@@H]2[C@@]3(CCN2CC4=CC5=C(C=C43)OCO5)[C@H]([C@H]1O)O |
| Nring | 5.0 |
| 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