(4R,4aR,7S,7aR,12bS)-11-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
PubChem CID: 101016063
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 106.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CC2CC3CCC(C4CCC5CC6CCCC7C8CCCC67C5C4C8)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))))ccc6cccO)ccc6C[C@H]NC)CC[C@]8[C@H]6C=C[C@@H][C@@H]6O%15))O)))))))))))))))))))O |
| Heavy Atom Count | 42.0 |
| Classyfire Class | Morphinans |
| Scaffold Graph Node Level | C1CC2OC3CCC(C4CCC5OC6CCCC7C8CC4C5C67CCN8)C4CC5NCCC2(C5C1)C34 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1140.0 |
| 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)-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]-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 | 2.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C34H36N2O6 |
| Scaffold Graph Node Bond Level | C1=CC2C3Cc4c(-c5ccc6c7c5CC5NCCC78C(CC=CC58)O6)ccc5c4C2(CCN3)C(C1)O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CPYIEKQJQMBWIB-SQILNHJXSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.5294117647058824 |
| Logs | -5.19 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.977 |
| Synonyms | bismorphine a |
| Esol Class | Moderately soluble |
| Functional Groups | CC=CC, CN(C)C, CO, cO, cOC |
| Compound Name | (4R,4aR,7S,7aR,12bS)-11-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol |
| 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 | -5.268882571428574 |
| Inchi | InChI=1S/C34H36N2O6/c1-35-9-7-33-19-3-5-23(37)31(33)41-29-25(39)13-15(17(27(29)33)11-21(19)35)16-14-26(40)30-28-18(16)12-22-20-4-6-24(38)32(42-30)34(20,28)8-10-36(22)2/h3-6,13-14,19-24,31-32,37-40H,7-12H2,1-2H3/t19-,20-,21+,22+,23-,24-,31-,32-,33-,34-/m0/s1 |
| Smiles | CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5C6=CC(=C7C8=C6C[C@@H]9[C@H]1[C@]8(CCN9C)[C@@H](O7)[C@H](C=C1)O)O)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