Isothebaine
PubChem CID: 11281
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| Compound Synonyms | Isothebaine, 568-21-8, 2,11-Dimethoxy-1-hydroxyaporphine, (+)-Isothebaine, 1-Hydroxy-2,11-dimethoxyaporphine, UNII-60CJ5Z6JA4, NSC 290957, BRN 0039931, 60CJ5Z6JA4, (6aS)-2,11-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-1-ol, ISOTHEBAINE [MI], 6aalpha-Aporphin-1-ol, 2,11-dimethoxy-, CHEBI:6066, CHEMBL5091026, 6a-alpha-APORPHIN-1-OL, 2,11-DIMETHOXY-, 5-21-05-00658 (Beilstein Handbook Reference), 4H-Dibenzo(de,g)quinolin-1-ol, 5,6,6a,7-tetrahydro-2,11-dimethoxy-6-methyl-, (S)-, NSC-290957, 1-HYDROXY-2,11-DIMETHOXY-6A.ALPHA.-APORPHINE, 4H-DIBENZO(DE,G)QUINOLIN-1-OL, 5,6,6A,7-TETRAHYDRO-2,11-DIMETHOXY-6-METHYL-, (6AS)-, (6aS)-2,11-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo(de,g)quinolin-1-ol, (6aS)-2,11-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo(de,g)quinolin-6-ium-1-olate, (6aS)-2,11-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-1-olate, (6aS)-2,11-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo(de,g)quinolin-1-ol, 1-hydroxy-2,11-dimethoxyaporphine, (6aS)-2,11-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-1-ol, 1-hydroxy-2,11-dimethoxyaporphine, SCHEMBL554836, DTXSID901024034, BDBM50582206, FI69752, C09550, 6aalpha-Aporphin-1-ol, 2,11-dimethoxy-(8CI), 1-HYDROXY-2,11-DIMETHOXY-6AALPHA-APORPHINE, Q27107019, (S)-2,11-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-1-ol, 4H-Dibenzo(de,g)quinolin-1-ol, 5,6,6a,7-tetrahydro-2,11-dimethoxy-6-methyl-, (S)-(9CI) |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 41.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CC1CCCC3CCCC2C31 |
| Np Classifier Class | Aporphine alkaloids, Isoquinoline alkaloids |
| Deep Smiles | COcccCCN[C@@H]c6c-ccOC))cccc6C%10)))))))c%10O)))))C |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Aporphines |
| Scaffold Graph Node Level | C1CCC2C(C1)CC1NCCC3CCCC2C31 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 431.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (6aS)-2,11-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-1-ol |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 2.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H21NO3 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)CC1NCCc3cccc-2c31 |
| Inchi Key | RQCOQZNIQLKGTN-ZDUSSCGKSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | isothebaine |
| Esol Class | Soluble |
| Functional Groups | CN(C)C, cO, cOC |
| Compound Name | Isothebaine |
| Exact Mass | 311.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 311.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 311.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C19H21NO3/c1-20-8-7-12-10-15(23-3)19(21)18-16(12)13(20)9-11-5-4-6-14(22-2)17(11)18/h4-6,10,13,21H,7-9H2,1-3H3/t13-/m0/s1 |
| Smiles | CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=C3C(=CC=C4)OC)O)OC |
| 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 Papaver Orientale (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/886446 - 2. Outgoing r'ship
FOUND_INto/from Papaver Rhoeas (Plant) Rel Props:Reference:ISBN:9788185042084 - 3. Outgoing r'ship
FOUND_INto/from Papaver Somniferum (Plant) Rel Props:Reference:ISBN:9788171360536