Bidebiline C
PubChem CID: 10031219
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | BIDEBILINE C, CHEBI:65492, bis-7,7'-dehydro-8,8'-dimethoxyanonaine, 9,9'-dimethoxy-6,6',7,7'-tetrahydro-5H,5'H-8,8'-bi[1,3]benzodioxolo[6,5,4-de]benzo[g]quinoline, 15-methoxy-13-(15-methoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,12,14(19),15,17-heptaen-13-yl)-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,12,14(19),15,17-heptaene, 15-methoxy-13-(15-methoxy-3,5-dioxa-11-azapentacyclo(10.7.1.02,6.08,20.014,19)icosa-1(20),2(6),7,12,14(19),15,17-heptaen-13-yl)-3,5-dioxa-11-azapentacyclo(10.7.1.02,6.08,20.014,19)icosa-1(20),2(6),7,12,14(19),15,17-heptaene, 9,9'-dimethoxy-6,6',7,7'-tetrahydro-5H,5'H-8,8'-bi(1,3)benzodioxolo(6,5,4-de)benzo(g)quinoline, CHEMBL503550, Q27133934, 543706-58-7 |
|---|---|
| Topological Polar Surface Area | 79.4 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 997.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 15-methoxy-13-(15-methoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,12,14(19),15,17-heptaen-13-yl)-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,12,14(19),15,17-heptaene |
| Prediction Hob | 1.0 |
| Xlogp | 8.2 |
| Molecular Formula | C36H28N2O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OJNKDUUHVWZPHM-UHFFFAOYSA-N |
| Fcsp3 | 0.2222222222222222 |
| Logs | -10.032 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.363 |
| Compound Name | Bidebiline C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 584.195 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 584.195 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 584.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.872102690909092 |
| Inchi | InChI=1S/C36H28N2O6/c1-39-21-7-3-5-19-27(21)31(33-25-17(9-11-37-33)13-23-35(29(19)25)43-15-41-23)32-28-20(6-4-8-22(28)40-2)30-26-18(10-12-38-34(26)32)14-24-36(30)44-16-42-24/h3-8,13-14,37-38H,9-12,15-16H2,1-2H3 |
| Smiles | COC1=CC=CC2=C1C(=C3C4=C2C5=C(C=C4CCN3)OCO5)C6=C7C8=C(C9=C6C(=CC=C9)OC)C1=C(C=C8CCN7)OCO1 |
| Nring | 10.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Annona Squamosa (Plant) Rel Props:Source_db:cmaup_ingredients