(+)-Asimilobine
PubChem CID: 25774982
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| Compound Synonyms | (6aS)-1-methoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-2-ol, (+)-Asimilobine, DTXSID101045654, CHEMBL389271, Q15410262, (9S)-16-methoxy-10-azatetracyclo[7.7.1.0?,?.0??,??]heptadeca-1(17),2,4,6,13,15-hexaen-15-ol |
|---|---|
| Topological Polar Surface Area | 41.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 361.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (6aS)-1-methoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-2-ol |
| Prediction Hob | 1.0 |
| Xlogp | 2.6 |
| Molecular Formula | C17H17NO2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NBDNEUOVIJYCGZ-ZDUSSCGKSA-N |
| Fcsp3 | 0.2941176470588235 |
| Logs | -1.375 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.669 |
| Compound Name | (+)-Asimilobine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 267.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 267.126 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 267.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5386336000000003 |
| Inchi | InChI=1S/C17H17NO2/c1-20-17-14(19)9-11-6-7-18-13-8-10-4-2-3-5-12(10)16(17)15(11)13/h2-5,9,13,18-19H,6-8H2,1H3/t13-/m0/s1 |
| Smiles | COC1=C(C=C2CCN[C@@H]3C2=C1C4=CC=CC=C4C3)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Annona Squamosa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Artabotrys Uncinatus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Fissistigma Oldhamii (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Magnolia Obovata (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Magnolia Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Nelumbo Nucifera (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Ziziphus Jujuba (Plant) Rel Props:Source_db:cmaup_ingredients