Buphanidrine
PubChem CID: 338023
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| Compound Synonyms | Distichine, Buphanidrin, Buphanidrine, 1162-10-3, Buphandrin, NSC 358661, NSC-358661, Crinan, 1,2-didehydro-3alpha,7-dimethoxy-, (1S,13R,15R)-9,15-dimethoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraene, BUPHANIDRIN B678018K239, (-)-Buphanidrine, 6CAV9T8L8Q, CHEMBL2146603, NSC358661, 1,2-Didehydro-3alpha,7-dimethoxycrinan, Crinan, 1,2-didehydro-3,7-dimethoxy-, (3alpha)-, (3R,4aR,5S,11bS)-4,4a-Dihydro-3,7-dimethoxy-3H,6H-5,11b-ethano[1,3]dioxolo[4,5-j]phenanthridine, 3H,6H-5,11b-Ethano[1,3]dioxolo[4,5-j]phenanthridine, 4,4a-dihydro-3,7-dimethoxy-, (3R,4aR,5S,11bS)-, 3H,6H-5,11b-Ethano[1,3]dioxolo[4,5-j]phenanthridine, 4,4a-dihydro-3,7-dimethoxy-, [3R-(3alpha,4aalpha,5beta,11bbeta)]- |
|---|---|
| Topological Polar Surface Area | 40.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 511.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1S,13R,15R)-9,15-dimethoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraene |
| Prediction Hob | 1.0 |
| Xlogp | 2.2 |
| Molecular Formula | C18H21NO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RNEXSBPDDRJJIY-BKGUAONASA-N |
| Fcsp3 | 0.5555555555555556 |
| Logs | -2.259 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.561 |
| Compound Name | Buphanidrine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 315.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 315.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 315.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2549312782608695 |
| Inchi | InChI=1S/C18H21NO4/c1-20-11-3-4-18-5-6-19(15(18)7-11)9-12-13(18)8-14-17(16(12)21-2)23-10-22-14/h3-4,8,11,15H,5-7,9-10H2,1-2H3/t11-,15+,18+/m0/s1 |
| Smiles | CO[C@@H]1C[C@@H]2[C@@]3(CCN2CC4=C(C5=C(C=C43)OCO5)OC)C=C1 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alternanthera Philoxeroides (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Amaryllidaceae (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Crinum Macowanii (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Psorothamnus Arborescens (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Tanacetum Cinerariifolium (Plant) Rel Props:Source_db:cmaup_ingredients