Dehydroaporheine
PubChem CID: 161899
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| Compound Synonyms | Dehydroroemerine, Dehydroaporheine, 36285-03-7, 5H-Benzo(g)-1,3-benzodioxolo(6,5,4-de)quinoline, 6,7-dihydro-7-methyl-, 11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,12,14,16,18-heptaene, Dehydroremerine, 5H-Benzo[g]-1,3-benzodioxolo[6,5,4-de]quinoline, 6,7-dihydro-7-methyl-, 6a,7-Didehydroaporheine, NM8T4WQ4VZ, CHEMBL1171263, DTXSID60957662, CHEBI:185629, BDBM50366292, 6,7-Dihydro-7-methyl-5H-benzo[g]-1,3-benzodioxolo[6,5,4-de]quinoline, 7-Methyl-6,7-dihydro-2H,5H-[1,3]benzodioxolo[6,5,4-de]benzo[g]quinoline, 11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.0^{2,6}.0^{8,20}.0^{14,19}]icosa-1,6,8(20),12,14,16,18-heptaene |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 21.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CC1CCCC3CC4CCCC4C2C13 |
| Np Classifier Class | Aporphine alkaloids |
| Deep Smiles | CNCCccc6ccccccc6c%10ccc%14)OCO5 |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Aporphines |
| Description | Alkaloid from Nelumbo nucifera (East India lotus) and Papaver rhoeas (corn poppy). Dehydroaporheine is found in coffee and coffee products and root vegetables. |
| Scaffold Graph Node Level | C1CCC2C(C1)CC1NCCC3CC4OCOC4C2C31 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 414.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q7Z628, Q92888 |
| Iupac Name | 11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,12,14,16,18-heptaene |
| Prediction Hob | 1.0 |
| Class | Aporphines |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 4.4 |
| Superclass | Alkaloids and derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H15NO2 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)cc1c3c(cc4c(c32)OCO4)CCN1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YUWBTKIVDAWQHK-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.2222222222222222 |
| Logs | -7.029 |
| Rotatable Bond Count | 0.0 |
| State | Solid |
| Logd | 3.667 |
| Synonyms | 6a,7-Didehydroaporheine, Dehydroaporheine, Dehydroremerine, Dehydroroemerine, dehydrooroemerine, dehydroremerine, dehydroroemerine |
| Substituent Name | Aporphine, Phenanthrene, Benzoquinoline, Quinoline, Naphthalene, Benzodioxole, Dialkylarylamine, Aralkylamine, Benzenoid, Tertiary amine, Oxacycle, Azacycle, Organoheterocyclic compound, Ether, Acetal, Hydrocarbon derivative, Organooxygen compound, Organonitrogen compound, Amine, Aromatic heteropolycyclic compound |
| Esol Class | Moderately soluble |
| Functional Groups | c1cOCO1, cN(C)C |
| Compound Name | Dehydroaporheine |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 277.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 277.11 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 277.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -4.818435933333333 |
| Inchi | InChI=1S/C18H15NO2/c1-19-7-6-12-9-15-18(21-10-20-15)17-13-5-3-2-4-11(13)8-14(19)16(12)17/h2-5,8-9H,6-7,10H2,1H3 |
| Smiles | CN1CCC2=CC3=C(C4=C2C1=CC5=CC=CC=C54)OCO3 |
| Nring | 5.0 |
| 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 Ardisia Hortorum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Doronicum Grandiflorum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Euphorbia Characias (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Leibnitzia Anandria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Liriodendron Tulipifera (Plant) Rel Props:Reference:ISBN:9788185042084 - 6. Outgoing r'ship
FOUND_INto/from Lithocarpus Haipinii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Nelumbo Nucifera (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729 - 8. Outgoing r'ship
FOUND_INto/from Oxytropis Lanata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Populus Balsamifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Sphaerophysa Salsula (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Strychnos Gossweileri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all