Nigakinone
PubChem CID: 5320161
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| Compound Synonyms | Nigakinone, 18110-86-6, 5-Hydroxy-4-methoxycanthin-6-one, 4-Methoxy-5-hydroxycanthin-6-one, UNII-J7E73434D2, J7E73434D2, 6H-Indolo[3,2,1-de][1,5]naphthyridin-6-one, 5-hydroxy-4-methoxy-, CHEBI:81365, 6H-Indolo(3,2,1-de)(1,5)naphthyridin-6-one, 5-hydroxy-4-methoxy-, 3-hydroxy-4-methoxy-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-2-one, 3-hydroxy-4-methoxy-1,6-diazatetracyclo(7.6.1.05,16.010,15)hexadeca-3,5(16),6,8,10,12,14-heptaen-2-one, MLS000574953, SCHEMBL5664418, CHEMBL1594741, DTXCID10298577, PGFKZUOYIFDMQJ-UHFFFAOYSA-N, HMS2269C08, HY-N2128, 5-Hydroxy-4-methoxy-6H-indolo[3,2,1-de][1,5]naphthyridin-6-one, AC-34395, DA-60447, MS-23755, SMR001215932, 1ST168581, CS-0018679, C17879, E80697, Q27155302, 4-methoxy-1,6-diazatetracyclo[7.6.1.0^{5,16.0^{10,15]hexadeca-4,7,9(16),10,12,14-hexaene-2,3-dione |
|---|---|
| Topological Polar Surface Area | 64.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 476.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-hydroxy-4-methoxy-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.0 |
| Molecular Formula | C15H10N2O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PGFKZUOYIFDMQJ-UHFFFAOYSA-N |
| Fcsp3 | 0.0666666666666666 |
| Logs | -3.748 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.002 |
| Compound Name | Nigakinone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 266.069 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 266.069 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 266.25 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.4926872 |
| Inchi | InChI=1S/C15H10N2O3/c1-20-14-11-12-9(6-7-16-11)8-4-2-3-5-10(8)17(12)15(19)13(14)18/h2-7,18H,1H3 |
| Smiles | COC1=C(C(=O)N2C3=CC=CC=C3C4=C2C1=NC=C4)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Celastrus Angulatus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Picrasma Excelsa (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Picrasma Quassioides (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Quassia Amara (Plant) Rel Props:Source_db:cmaup_ingredients