Salutaridine, (-)-
PubChem CID: 821366
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| Compound Synonyms | Sinoacutine, 4090-18-0, Sinoacutin, (-)-salutaridine, Salutaridine, (-)-, UNII-7UOY4F98SF, 7UOY4F98SF, (-)-Sinoacutine, (-?)?-?Salutaridine, (1R,9S)-3-hydroxy-4,13-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10,13-pentaen-12-one, L-Sinoacutine, Morphinan-7-one, 5,6,8,14-tetradehydro-4-hydroxy-3,6-dimethoxy-17-methyl-, (9alpha,13alpha)-, (-)-alutaridine, SCHEMBL563454, SALUTARIDINE (-)-FORM, CHEMBL402782, DTXSID201026889, HY-N2256, s9420, SALUTARIDINE (-)-FORM [MI], AKOS037514728, CCG-267781, FS-9869, AC-34616, DA-77661, FS145271, CS-0019585, E80704, Q27268875, 9.ALPHA.,13.ALPHA.-MORPHINAN-7-ONE, 5,6,8,14-TETRADEHYDRO-4-HYDROXY-3,6-DIMETHOXY-17-METHYL-, 9alpha,13alpha-MORPHINAN-7-ONE, 5,6,8,14-TETRADEHYDRO-4-HYDROXY-3,6-DIMETHOXY-17-METHYL-, MORPHINAN-7-ONE, 5,6,8,14-TETRADEHYDRO-4-HYDROXY-3,6-DIMETHOXY-17-METHYL-, (9.ALPHA.,13.ALPHA.)- |
|---|---|
| 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 | CC1CCC23CCCC(CC4CCCCC42)C3C1 |
| Np Classifier Class | Isoquinoline alkaloids, Morphinan alkaloids |
| Deep Smiles | COC=C[C@]CCN[C@H]C6=CC%10=O))))Ccc8cO)ccc6))OC))))))))C |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Phenanthrenes and derivatives |
| Scaffold Graph Node Level | OC1CCC23CCNC(CC4CCCCC42)C3C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 612.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | n.a. |
| Iupac Name | (1R,9S)-3-hydroxy-4,13-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10,13-pentaen-12-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 1.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H21NO4 |
| Scaffold Graph Node Bond Level | O=C1C=CC23CCNC(Cc4ccccc42)C3=C1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GVTRUVGBZQJVTF-ORAYPTAESA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.4210526315789473 |
| Logs | -2.419 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.081 |
| Synonyms | sinoacutine |
| Esol Class | Soluble |
| Functional Groups | CN(C)C, COC1=CCC(C)=CC1=O, cO, cOC |
| Compound Name | Salutaridine, (-)- |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 327.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 327.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 327.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.151256 |
| Inchi | InChI=1S/C19H21NO4/c1-20-7-6-19-10-16(24-3)14(21)9-12(19)13(20)8-11-4-5-15(23-2)18(22)17(11)19/h4-5,9-10,13,22H,6-8H2,1-3H3/t13-,19+/m0/s1 |
| Smiles | CN1CC[C@@]23C=C(C(=O)C=C2[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 Cassytha Filiformis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Nandina Domestica (Plant) Rel Props:Reference:ISBN:9788185042084 - 3. Outgoing r'ship
FOUND_INto/from Schisandra Nigra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Stephania Elegans (Plant) Rel Props:Reference:ISBN:9788185042138 - 5. Outgoing r'ship
FOUND_INto/from Stephania Pierrei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all