bismorphine B
PubChem CID: 10907908
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | bismorphine B, (4R,4Ar,7S,7aR,12bS)-11-[[(4R,4aR,7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 94.9 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CC2CC3CCC(CC4CCC5CC6CCCC78C(CCCC67)CC4C58)C4CC5CCCC2(C5C1)C34 |
| Np Classifier Class | Morphinan alkaloids |
| Deep Smiles | CNCC[C@][C@@H][C@H]6Ccc6cO[C@H]9[C@H]C=C%11))O))))ccc6Occcccc6O[C@@H][C@]5CCN[C@H]C%11)[C@@H]6C=C[C@@H]%10O))))))C))))))))))))))))O |
| Heavy Atom Count | 42.0 |
| Classyfire Class | Morphinans |
| Scaffold Graph Node Level | C1CC2OC3CCC(OC4CCC5CC6NCCC78C(CCCC67)OC4C58)C4CC5NCCC2(C5C1)C34 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1210.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (4R,4aR,7S,7aR,12bS)-11-[[(4R,4aR,7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 2.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C34H36N2O6 |
| Scaffold Graph Node Bond Level | C1=CC2C3Cc4c(Oc5ccc6c7c5OC5CC=CC8C(C6)NCCC758)ccc5c4C2(CCN3)C(C1)O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NPUAGQSOGDMMPN-GVXQIZHASA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.5294117647058824 |
| Logs | -5.501 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.22 |
| Synonyms | bismorphine b |
| Esol Class | Moderately soluble |
| Functional Groups | CC=CC, CN(C)C, CO, cO, cOC, cOc |
| Compound Name | bismorphine B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 568.257 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 568.257 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 568.7 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.906782571428575 |
| Inchi | InChI=1S/C34H36N2O6/c1-35-11-9-33-18-4-6-22(37)31(33)42-30-25(8-3-16(27(30)33)13-20(18)35)40-26-15-24(39)29-28-17(26)14-21-19-5-7-23(38)32(41-29)34(19,28)10-12-36(21)2/h3-8,15,18-23,31-32,37-39H,9-14H2,1-2H3/t18-,19-,20+,21+,22-,23-,31-,32-,33-,34-/m0/s1 |
| Smiles | CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OC6=C7C[C@@H]8[C@@H]9C=C[C@@H]([C@H]1[C@@]9(C7=C(O1)C(=C6)O)CCN8C)O)O[C@H]3[C@H](C=C4)O |
| Nring | 10.0 |
| 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 Aloe Microstigma (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Chrozophora Prostrata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Papaver Somniferum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all