4,5-Dioxodehydrocrebanine
PubChem CID: 149599
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| Compound Synonyms | 4,5-Dioxodehydrocrebanine, CCRIS 3816, 77784-21-5, 5H-Benzo(g)-1,3-benzodioxolo(6,5,4-de)quinoline-5,6(7H)-dione, 9,10-dimethoxy-7-methyl-, DTXSID10228399, 9,10-Dimethoxy-7-methyl-5H-benzo(g)-1,3-benzodioxolo(6,5,4-de)quinoline-5,6(7H)-dione, 9,10-Dimethoxy-7-methyl-5H-benzo[g]-1,3-benzodioxolo[6,5,4-de]quinoline-5,6(7H)-dione, 15,16-dimethoxy-11-methyl-3,5-dioxa-11-azapentacyclo(10.7.1.02,6.08,20.014,19)icosa-1(19),2(6),7,12(20),13,15,17-heptaene-9,10-dione, 15,16-dimethoxy-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(19),2(6),7,12(20),13,15,17-heptaene-9,10-dione, DTXCID80150890, 26H669Z7WC, 5H-Benzo[g]-1,3-benzodioxolo[6,5,4-de]quinoline-5,6(7H)-dione, 9,10-dimethoxy-7-methyl |
|---|---|
| Topological Polar Surface Area | 74.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 640.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 15,16-dimethoxy-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(19),2(6),7,12(20),13,15,17-heptaene-9,10-dione |
| Prediction Hob | 1.0 |
| Xlogp | 3.2 |
| Molecular Formula | C20H15NO6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | TVMABCBARSLKAA-UHFFFAOYSA-N |
| Fcsp3 | 0.2 |
| Logs | -7.269 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.869 |
| Compound Name | 4,5-Dioxodehydrocrebanine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 365.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 365.09 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 365.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.347617903703704 |
| Inchi | InChI=1S/C20H15NO6/c1-21-12-6-10-9(4-5-13(24-2)18(10)25-3)16-15(12)11(17(22)20(21)23)7-14-19(16)27-8-26-14/h4-7H,8H2,1-3H3 |
| Smiles | CN1C2=C3C(=CC4=C(C3=C5C=CC(=C(C5=C2)OC)OC)OCO4)C(=O)C1=O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ardisia Hortorum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Euphorbia Characias (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Leibnitzia Anandria (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Lithocarpus Haipinii (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Oxytropis Lanata (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Populus Balsamifera (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Sphaerophysa Salsula (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Strychnos Gossweileri (Plant) Rel Props:Source_db:cmaup_ingredients