1-Methoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-2-ol
PubChem CID: 12308663
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| Compound Synonyms | 1-Methoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-2-ol, MEGxp0_001996, CHEMBL4069337, ACon1_002396, GAA87121, NCGC00169885-01, B2703-477671 |
|---|---|
| Topological Polar Surface Area | 41.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 20.0 |
| Description | Asimilobine is a member of the class of compounds known as aporphines. Aporphines are quinoline alkaloids containing the dibenzo[de,g]quinoline ring system or a dehydrogenated derivative thereof. Asimilobine is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Asimilobine can be found in cherimoya and custard apple, which makes asimilobine a potential biomarker for the consumption of these food products. Asimilobine is an inhibitor of dopamine biosynthesis, and a serotonergic receptor antagonist . |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 361.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-methoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-2-ol |
| Prediction Hob | 1.0 |
| Class | Aporphines |
| Xlogp | 2.6 |
| Superclass | Alkaloids and derivatives |
| Molecular Formula | C17H17NO2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NBDNEUOVIJYCGZ-UHFFFAOYSA-N |
| Fcsp3 | 0.2941176470588235 |
| Logs | -1.512 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.608 |
| Synonyms | (-)-Asimilobine, 2-Hydroxy-1-methoxynoraporphine, Asimilobine, Asimilobine?, Asimilobine hydrochloride, (R-isomer), Asimilobine perchlorate, (R)-isomer |
| Compound Name | 1-Methoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-2-ol |
| Kingdom | Organic compounds |
| 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 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Esol | -3.5386336 |
| 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 |
| Smiles | COC1=C(C=C2CCNC3C2=C1C4=CC=CC=C4C3)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Aporphines |
- 1. Outgoing r'ship
FOUND_INto/from Annona Cherimola (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Annona Reticulata (Plant) Rel Props:Source_db:fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Magnolia Obovata (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Magnolia Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Nelumbo Nucifera (Plant) Rel Props:Source_db:cmaup_ingredients