Bidebiline D
PubChem CID: 10054040
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| Compound Synonyms | BIDEBILINE D, CHEBI:65493, bis-7,7'-dehydro-10,10'-dimethoxyanonaine, 11,11'-dimethoxy-6,6',7,7'-tetrahydro-5H,5'H-8,8'-bi[1,3]benzodioxolo[6,5,4-de]benzo[g]quinoline, 17-methoxy-13-(17-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, 11,11'-dimethoxy-6,6',7,7'-tetrahydro-5H,5'H-8,8'-bi(1,3)benzodioxolo(6,5,4-de)benzo(g)quinoline, 17-methoxy-13-(17-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, CHEMBL504625, Q27133935, 543706-59-8 |
|---|---|
| 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 | 17-methoxy-13-(17-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 | 0.0 |
| Xlogp | 8.2 |
| Molecular Formula | C36H28N2O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HXKKJKCNOAUCEJ-UHFFFAOYSA-N |
| Fcsp3 | 0.2222222222222222 |
| Logs | -10.386 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.273 |
| Compound Name | Bidebiline D |
| 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/c1-39-19-3-5-21-23(13-19)31-27-17(11-25-35(31)43-15-41-25)7-9-37-33(27)29(21)30-22-6-4-20(40-2)14-24(22)32-28-18(8-10-38-34(28)30)12-26-36(32)44-16-42-26/h3-6,11-14,37-38H,7-10,15-16H2,1-2H3 |
| Smiles | COC1=CC2=C(C=C1)C(=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