Aristolactam Biii
PubChem CID: 14526428
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| Compound Synonyms | Aristolactam BIII, 53948-10-0, aristololactam B III, 1,2,9-Trimethoxydibenz[cd,f]indol-4(5H)-one, 1,2,9-Trimethoxydibenzo[cd,f]indol-4(5H)-one, 4,14,15-trimethoxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1,3,5,7,9(16),12,14-heptaen-11-one, 4,14,15-trimethoxy-10-azatetracyclo(7.6.1.02,7.012,16)hexadeca-1,3,5,7,9(16),12,14-heptaen-11-one, CHEMBL390715, DCA94810, AKOS032948681, FS-9996, DA-48992, HY-122989, CS-0090953, 4,14,15-trimethoxy-10-azatetracyclo[7.6.1.0(2),?.0(1)(2),(1)?]hexadeca-1(16),2(7),3,5,8,12,14-heptaen-11-one |
|---|---|
| Topological Polar Surface Area | 56.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 470.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4,14,15-trimethoxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1,3,5,7,9(16),12,14-heptaen-11-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.2 |
| Molecular Formula | C18H15NO4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OQKGOEOSXXHWFQ-UHFFFAOYSA-N |
| Fcsp3 | 0.1666666666666666 |
| Logs | -7.017 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.114 |
| Compound Name | Aristolactam Biii |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 309.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 309.1 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 309.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.492424982608695 |
| Inchi | InChI=1S/C18H15NO4/c1-21-10-5-4-9-6-13-15-12(18(20)19-13)8-14(22-2)17(23-3)16(15)11(9)7-10/h4-8H,1-3H3,(H,19,20) |
| Smiles | COC1=CC2=C3C4=C(C=C2C=C1)NC(=O)C4=CC(=C3OC)OC |
| 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 Curcuma Zedoaria (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Fissistigma Balansae (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Fissistigma Oldhamii (Plant) Rel Props:Source_db:cmaup_ingredients