Sinomenine
PubChem CID: 5459308
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| Compound Synonyms | Sinomenine, 115-53-7, Kukoline, Cucoline, Coculine, Sabianine A, CCRIS 1550, SINOMENIN, morphinan-6-one, 7,8-didehydro-4-hydroxy-3,7-dimethoxy-17-methyl-, (9alpha,13alpha,14alpha)-, EINECS 204-094-6, UNII-63LT81K70N, BRN 0095280, 63LT81K70N, SINOMENINE [MI], SINOMENINE [WHO-DD], CHEBI:9163, CHEMBL248095, (1R,9S,10S)-3-hydroxy-4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one, 5-21-13-00516 (Beilstein Handbook Reference), 7,8-Didehydro-4-hydroxy-3,7-dimethoxy-17-methyl-9-alpha,13-alpha,14-alpha-morphinan-6-one, (+)-Coculine, 9-alpha,13-alpha,14-alpha-Morphinan-6-one, 7,8-didehydro-4-hydroxy-3,7-dimethoxy-17-methyl-, (1R,9S,10R)-3-Hydroxy-4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one, sinomenine A bismethyliodide, MORPHINAN-6-ONE, 7,8-DIDEHYDRO-4-HYDROXY-3,7-DIMETHOXY-17-METHYL-, (9.ALPHA.,13.ALPHA.,14.ALPHA.)-, (9alpha,13alpha,14alpha)-7,8-Didehydro-4-hydroxy-3,7-dimethoxy-17-methylmorphinan-6-one, SR-05000002170, Sinomenine,(S), (1R,9S,10S)-3-hydroxy-4,12-dimethoxy-17-methyl-17-azatetracyclo(7.5.3.01,10.02,7)heptadeca-2(7),3,5,11-tetraen-13-one, Sinomenine (Cucoline), Spectrum2_001242, Spectrum3_001134, Spectrum4_001981, Spectrum5_001621, UPCMLD-DP085, BSPBio_002627, KBioGR_002508, SCHEMBL363812, SPECTRUM1505253, SPBio_001144, NP51, UPCMLD-DP085:001, BCBcMAP01_000195, KBio3_002127, DTXSID00871595, BDBM224031, ALBB-020908, BCP20032, BDBM50241298, CCG-39100, NSC785175, s2359, AKOS000265568, AKOS015960539, AKOS016023715, AC-8025, FS09811, NSC-785175, SMP1_000273, NCGC00161641-01, NCGC00161641-02, NCGC00161641-04, NCGC00161641-05, BS-42101, HY-15122, Sinomenine 100 microg/mL in Acetonitrile, CS-0003778, NS00018030, SW219295-1, C09643, Sinomenine, 0.3 mol chloroform of crystallization, Q7524904, SR-05000002170-2, SR-05000002170-3, BRD-K83459933-001-02-1, BRD-K83459933-001-05-4, 7,8-didehydro-4-hydroxy-3,7-dimethoxy-17-methylmorphinan-6-one, 204-094-6, morphinan-6-one, 7,8-didehydro-4-hydroxy-3,7-dimethoxy-17-methyl-, (9alpha,13alpha,14alpha)-, hydrochloride |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 59.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2C3CCCC2(C1)C1CCCCC1C3 |
| Np Classifier Class | Isoquinoline alkaloids, Morphinan alkaloids |
| Deep Smiles | COC=C[C@@H][C@@H]Ccc[C@@]6CC%10=O)))CCN8C)))))cO)ccc6))OC |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Morphinans |
| Scaffold Graph Node Level | OC1CCC2C3CC4CCCCC4C2(CCN3)C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 562.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Uniprot Id | P24941, O42275, P81908, Q9NPD5, Q9Y6L6, n.a., P0DTD1 |
| Iupac Name | (1R,9S,10S)-3-hydroxy-4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 2.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H23NO4 |
| Scaffold Graph Node Bond Level | O=C1C=CC2C3Cc4ccccc4C2(CCN3)C1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | INYYVPJSBIVGPH-QHRIQVFBSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5263157894736842 |
| Logs | -2.769 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.264 |
| Synonyms | sinomenine |
| Esol Class | Soluble |
| Functional Groups | CN(C)C, COC(=CC)C(C)=O, cO, cOC |
| Compound Name | Sinomenine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 329.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 329.163 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 329.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.2897552 |
| Inchi | InChI=1S/C19H23NO4/c1-20-7-6-19-10-14(21)16(24-3)9-12(19)13(20)8-11-4-5-15(23-2)18(22)17(11)19/h4-5,9,12-13,22H,6-8,10H2,1-3H3/t12-,13+,19-/m1/s1 |
| Smiles | CN1CC[C@@]23CC(=O)C(=C[C@@H]2[C@@H]1CC4=C3C(=C(C=C4)OC)O)OC |
| 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 Laurifolius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Sinomenium Acutum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Stephania Tetrandra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all