Sinococuline
PubChem CID: 5489400
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| Compound Synonyms | Sinococuline, 109351-36-2, ALKALOID FK1000, J5624PB437, (6beta,7beta,9alpha,13alpha)-8,14-Didehydro-3,8-dimethoxymorphinan-4,6,7-triol, CHEMBL524026, (1S,9S,12S,13S)-4,11-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10-tetraene-3,12,13-triol, FK-1000, Morphinan-4,6,7-triol, 8,14-didehydro-3,8-dimethoxy-, (6beta,7beta,9alpha,13alpha)-, (1S,9S,12S,13S)-4,11-DIMETHOXY-17-AZATETRACYCLO(7.5.3.0^(1,10).0^(2,7))HEPTADECA-2(7),3,5,10-TETRAENE-3,12,13-TRIOL, (6.BETA.,7.BETA.,9.ALPHA.,13.ALPHA.)-8,14-DIDEHYDRO-3,8-DIMETHOXYMORPHINAN-4,6,7-TRIOL, MORPHINAN-4,6,7-TRIOL, 8,14-DIDEHYDRO-3,8-DIMETHOXY-, (6.BETA.,7.BETA.,9.ALPHA.,13.ALPHA.)-, (1S,9S,12S,13S)-4,11-dimethoxy-17-azatetracyclo(7.5.3.01,10.02,7)heptadeca-2(7),3,5,10-tetraene-3,12,13-triol, SCHEMBL166476, UNII-J5624PB437, DTXSID00911127, BDBM50260779, HY-N11096, AKOS040763319, DA-77854, F92832, Q15427859 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 91.2 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC2C(C1)CC1CCCC23CCCCC13 |
| Np Classifier Class | Morphinan alkaloids |
| Deep Smiles | COC=C[C@H]NCC[C@]6C[C@@H][C@@H]%10O))O)))ccC8)cccc6O))OC |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Phenanthrenes and derivatives |
| Scaffold Graph Node Level | C1CCC2C(C1)CC1NCCC23CCCCC13 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 538.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Uniprot Id | P41143, P35372, P41145 |
| Iupac Name | (1S,9S,12S,13S)-4,11-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10-tetraene-3,12,13-triol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Target Id | NPT271 |
| Xlogp | -0.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H23NO5 |
| Scaffold Graph Node Bond Level | C1=C2C3Cc4ccccc4C2(CCC1)CCN3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MFKPWBJXKCSPGK-KNORBDTNSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5555555555555556 |
| Logs | -1.344 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.792 |
| Synonyms | sinococuline |
| Esol Class | Very soluble |
| Functional Groups | CNC, CO, COC(C)=C(C)C, cO, cOC |
| Compound Name | Sinococuline |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 333.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 333.158 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 333.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -1.8969808000000001 |
| Inchi | InChI=1S/C18H23NO5/c1-23-12-4-3-9-7-10-14-17(24-2)15(21)11(20)8-18(14,5-6-19-10)13(9)16(12)22/h3-4,10-11,15,19-22H,5-8H2,1-2H3/t10-,11-,15-,18-/m0/s1 |
| Smiles | COC1=C(C2=C(C[C@H]3C4=C([C@H]([C@H](C[C@]42CCN3)O)O)OC)C=C1)O |
| Nring | 4.0 |
| 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 Cocculus Orbiculatus (Plant) Rel Props:Reference:ISBN:9788172362133 - 2. Outgoing r'ship
FOUND_INto/from Stephania Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all