Floribundine
PubChem CID: 5319512
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| Compound Synonyms | 2-hydroxy-1-methoxyaporphine, Floribundine, 33770-27-3, (+/-)-2-HYDROXY-1-METHOXYAPORPHINE, (-)-N-Methylasimilobine, N-Methyl-Asimilobine, 1-Methoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-2-ol, 1-Methoxy-6a-beta-Aporphin-2-ol, 16-methoxy-10-methyl-10-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(17),2,4,6,13,15-hexaen-15-ol, ORTHO-NORNUCIFERINE, 16-methoxy-10-methyl-10-azatetracyclo(7.7.1.0^(2,7).0^(13,17))heptadeca-1(17),2,4,6,13,15-hexaen-15-ol, CHEMBL4061197, CHEBI:174001, DAA15355, HY-N7971, IBA77027, AKOS032949134, FS-7250, DA-60135, CS-0138903, E88660, 16-methoxy-10-methyl-10-azatetracyclo[7.7.1.0(2),?.0(1)(3),(1)?]heptadeca-1(16),2(7),3,5,13(17),14-hexaen-15-ol |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 32.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CC1CCCC3CCCC2C31 |
| Np Classifier Class | Aporphine alkaloids, Isoquinoline alkaloids |
| Deep Smiles | COccO)cccc6-cccccc6CC%10NCC%14))C |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Aporphines |
| Description | Alkaloid from Nelumbo nucifera (East India lotus). Floribundine is found in tea, cherimoya, and coffee and coffee products. |
| Scaffold Graph Node Level | C1CCC2C(C1)CC1NCCC3CCCC2C31 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 387.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-methoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-2-ol |
| Prediction Hob | 1.0 |
| Class | Aporphines |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 2.6 |
| Superclass | Alkaloids and derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H19NO2 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)CC1NCCc3cccc-2c31 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AKXOIHNFHOEPHN-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.3333333333333333 |
| Logs | -1.714 |
| Rotatable Bond Count | 1.0 |
| State | Solid |
| Logd | 2.902 |
| Synonyms | (-)-N-Methylasimilobine, (-)-Nornuciferine, 1-Methoxy-6a-beta-aporphin-2-ol, 2-Hydroxy-1-methoxyaporphine, 6a-beta-Aporphin-2-ol, 1-methoxy-, Asimilobine, n-methyl-, Floribundine, N-Methyl-asimilobine, N-Methylasimilobine, O-Nornuciferine, (-)-n-methylasimilobine |
| Esol Class | Soluble |
| Functional Groups | CN(C)C, cO, cOC |
| Compound Name | Floribundine |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 281.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 281.142 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 281.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -3.5981581428571427 |
| Inchi | InChI=1S/C18H19NO2/c1-19-8-7-12-10-15(20)18(21-2)17-13-6-4-3-5-11(13)9-14(19)16(12)17/h3-6,10,14,20H,7-9H2,1-2H3 |
| Smiles | CN1CCC2=CC(=C(C3=C2C1CC4=CC=CC=C43)OC)O |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Aporphines |
| Np Classifier Superclass | Tyrosine alkaloids |
- 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 Squamosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Artemisia Annua (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Nelumbo Nucifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Ziziphus Jujuba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all