Bractavine
PubChem CID: 185550
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| Compound Synonyms | Bractavine, Orientalidine, 23943-90-0, CHEMBL5085317, 1H,7H-[1,3]Benzodioxino[6,5-g][1,3]benzodioxolo[5,6-a]quinolizine, 9,10,15b,16-tetrahydro-5,15-dimethoxy-, (S)-, (1S)-10,24-dimethoxy-6,8,20,22-tetraoxa-14-azahexacyclo(12.11.0.03,12.04,9.017,25.019,23)pentacosa-3,9,11,17,19(23),24-hexaene, (1S)-10,24-dimethoxy-6,8,20,22-tetraoxa-14-azahexacyclo[12.11.0.03,12.04,9.017,25.019,23]pentacosa-3,9,11,17,19(23),24-hexaene, 1H,7H-(1,3)Benzodioxino(6,5-g)(1,3)benzodioxolo(5,6-a)quinolizine, 9,10,15b,16-tetrahydro-5,15-dimethoxy-, (S)-, SCHEMBL5356310, DTXSID90946766, BDBM50582207, (15Bs)-9,10,15b,16-tetrahydro-5,15-dimethoxy-1H,7H-[1,3]benzodioxino[6,5-g][1,3]benzodioxolo[5,6-a]quinolizine, 5,15-Dimethoxy-9,10,15b,16-tetrahydro-1H,3H,7H,13H-[1,3]dioxino[5,4-f][1,3]dioxolo[6,7]isoquinolino[2,1-b]isoquinoline, 5,15-Dimethoxy-9,10,15b,16-tetrahydro-1H,7H-[1,3]dioxino[5,4-f][1,3]dioxolo[4',5':6,7]isoquino[2,1-b]isoquinoline # |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 58.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CC3CCC4CC5CCC6CCCCC6C5CC4C3CC2C1 |
| Np Classifier Class | Isoquinoline alkaloids, Protoberberine alkaloids |
| Deep Smiles | COcccCCN[C@H]6CccC6)cccc6COCO6))))))OC)))))))))))ccc6OCO5 |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Protoberberine alkaloids and derivatives |
| Scaffold Graph Node Level | C1OC2CC3CCN4CC5CCC6OCOCC6C5CC4C3CC2O1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 606.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (1S)-10,24-dimethoxy-6,8,20,22-tetraoxa-14-azahexacyclo[12.11.0.03,12.04,9.017,25.019,23]pentacosa-3,9,11,17,19(23),24-hexaene |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 2.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C22H23NO6 |
| Scaffold Graph Node Bond Level | c1cc2c(c3c1CN1CCc4cc5c(cc4C1C3)OCO5)COCO2 |
| Inchi Key | QJZHAQOTBKWPGS-INIZCTEOSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | orientalidine |
| Esol Class | Moderately soluble |
| Functional Groups | CN(C)C, c1cOCO1, cOC, cOCOC |
| Compound Name | Bractavine |
| Exact Mass | 397.153 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 397.153 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 397.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C22H23NO6/c1-24-17-6-13-8-23-4-3-12-5-18-21(29-11-27-18)22(25-2)19(12)16(23)7-14(13)15-9-26-10-28-20(15)17/h5-6,16H,3-4,7-11H2,1-2H3/t16-/m0/s1 |
| Smiles | COC1=C2C(=C3C[C@H]4C5=C(C6=C(C=C5CCN4CC3=C1)OCO6)OC)COCO2 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tyrosine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Papaver Orientale (Plant) Rel Props:Reference:ISBN:9788185042053