Thebaine
PubChem CID: 5324289
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| Compound Synonyms | THEBAINE, Paramorphine, 115-37-7, Thebain, 3-O-Methyl-oripavin, EINECS 204-084-1, 2P9MKG8GX7, 4,5alpha-Epoxy-3,6-dimethoxy-17-methyl-6,8-morphinadien, CHEBI:9519, DTXSID7046099, (5R,9R,13S)-4,5-Epoxy-3,6-dimethoxy-9alpha-methyl-6,8-morphinadien, THEBAINE [MI], codeine methyl enol ether, THEBAINE [WHO-DD], IDS-NT-002, (4R,7aR,12bS)-7,9-dimethoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline, DTXCID5026099, NCGC00160239-01, 3,6-dimethoxy-17-methyl-6,7,8,14-tetradehydro-4,5alpha-epoxymorphinan, (5alpha)-6,7,8,14-tetradehydro-4,5-epoxy-3,6-dimethoxy-17-methylmorphinan, Morphinan, 6,7,8,14-tetradehydro-4,5-alpha-epoxy-3,6-dimethoxy-17-methyl-, Tebain, CODEINE MONOHYDRATE IMPURITY G [EP IMPURITY], OXYCODONE HYDROCHLORIDE IMPURITY F [EP IMPURITY], CODEINE PHOSPHATE HEMIHYDRATE IMPURITY G [EP IMPURITY], CODEINE HYDROCHLORIDE DIHYDRATE IMPURITY G [EP IMPURITY], CODEINE PHOSPHATE SESQUIHYDRATE IMPURITY G [EP IMPURITY], HYDROCODONE HYDROGEN TARTRATE 2.5-HYDRATE IMPURITY I [EP IMPURITY], Thebaine (1.0mg/ml in Acetonitrile), (5.ALPHA.)-6,7,8,14-TETRADEHYDRO-4,5-EPOXY-3,6-DIMETHOXY-17-METHYLMORPHINAN, CAS-115-37-7, CODEINE MONOHYDRATE IMPURITY G (EP IMPURITY), UNII-2P9MKG8GX7, OXYCODONE HYDROCHLORIDE IMPURITY F (EP IMPURITY), tebaine, CODEINE HYDROCHLORIDE DIHYDRATE IMPURITY G (EP IMPURITY), CODEINE PHOSPHATE HEMIHYDRATE IMPURITY G (EP IMPURITY), CODEINE PHOSPHATE SESQUIHYDRATE IMPURITY G (EP IMPURITY), Kodein, DEA No. 9333, HYDROCODONE HYDROGEN TARTRATE 2.5-HYDRATE IMPURITY I (EP IMPURITY), Thebaine, powder, NCGC00247709-01, Codeine Impurity G, (4R,7aR,12bS)-7,9-dimethoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro(3,2-e)isoquinoline, SCHEMBL37580, Thebaine, 1mg/ml in Methanol, CHEMBL403893, SCHEMBL19880976, GTPL13146, Thebaine 0.1 mg/ml in Methanol, Morphinan, 6,7,8,14-tetradehydro-4,5.alpha.-epoxy-3,6-dimethoxy-17-methyl-, BDBM224032, Tox21_111751, Tox21_112863, NS00005833, C06173, T-0020, Q63392872, Thebaine, European Pharmacopoeia (EP) Reference Standard, 6,7,8,14-tetradehydro-4,5-epoxy-3,6-dimethoxy-17-methylmorphinan, Morphinan, 6,7,8,14-tetradehydro-4,5alpha-epoxy-3,6-dimethoxy-17-methyl-, Morphinan, 6,7,8,14-tetradehydro-4,5-epoxy-3,6-dimethoxy-17-methyl-,(5.alpha.)-, 204-084-1, D4R |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 30.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CC3CCCC45C(CCCC34)CC(C1)C25 |
| Np Classifier Class | Isoquinoline alkaloids, Morphinan alkaloids |
| Deep Smiles | COC=CC=C[C@][C@H]6Occ5cC[C@H]9NCC%11))C))))ccc6OC |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Morphinans |
| Scaffold Graph Node Level | C1CC2CC3NCCC45C(CCCC34)OC(C1)C25 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 585.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Uniprot Id | P35372, P10275 |
| Iupac Name | (4R,7aR,12bS)-7,9-dimethoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Target Id | NPT145 |
| Xlogp | 2.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H21NO3 |
| Scaffold Graph Node Bond Level | C1=CC2Oc3cccc4c3C23CCNC(C4)C3=C1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FQXXSQDCDRQNQE-VMDGZTHMSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.4736842105263157 |
| Logs | -3.056 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.036 |
| Synonyms | paramorphine, thebain, thebaine |
| Esol Class | Soluble |
| Functional Groups | CN(C)C, COC1=CC=C(C)CC1, cOC |
| Compound Name | Thebaine |
| Prediction Hob Swissadme | 1.0 |
| 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 | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.2176056782608695 |
| Inchi | InChI=1S/C19H21NO3/c1-20-9-8-19-12-5-7-15(22-3)18(19)23-17-14(21-2)6-4-11(16(17)19)10-13(12)20/h4-7,13,18H,8-10H2,1-3H3/t13-,18+,19+/m1/s1 |
| Smiles | CN1CC[C@]23[C@@H]4C(=CC=C2[C@H]1CC5=C3C(=C(C=C5)OC)O4)OC |
| Nring | 5.0 |
| 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 Orientale (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/886446 - 4. Outgoing r'ship
FOUND_INto/from Papaver Rhoeas (Plant) Rel Props:Reference:ISBN:9788172361266 - 5. Outgoing r'ship
FOUND_INto/from Papaver Somniferum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Rauvolfia Serpentina (Plant) Rel Props:Reference:https://doi.org/10.1186/s12906-015-0683-7