Oripavine
PubChem CID: 5462306
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| Compound Synonyms | Oripavine, 467-04-9, EINECS 207-385-6, UNII-575AOU51CR, BRN 0046094, 575AOU51CR, 3-O-Demethylthebaine, ORIPAVINE [MI], CHEBI:7782, IDS-NO-010, HSDB 8324, DTXSID10196908, 4-27-00-02270 (Beilstein Handbook Reference), 6,7,8,14-Tetradehydro-4,5-alpha-epoxy-6-methoxy-17-methyl-morphinan-3-ol, Morphinan-3-ol, 6,7,8,14-tetradehydro-4,5-alpha-epoxy-6-methoxy-17-methyl-, MORPHINE SULFATE IMPURITY C [EP IMPURITY], CODEINE MONOHYDRATE IMPURITY L [EP IMPURITY], CODEINE PHOSPHATE HEMIHYDRATE IMPURITY L [EP IMPURITY], CODEINE HYDROCHLORIDE DIHYDRATE IMPURITY L [EP IMPURITY], Oripavine (1.0mg/ml in Acetonitrile), 6,7,8,14-TETRADEHYDRO-4,5.ALPHA.-EPOXY-6-METHOXY-17-METHYLMORPHINAN-3-OL, Morphinan-3-ol, 6,7,8,14-tetradehydro-4,5-epoxy-6-methoxy-17-methyl-, (5.alpha.)-, MORPHINE SULFATE IMPURITY C (EP IMPURITY), CODEINE MONOHYDRATE IMPURITY L (EP IMPURITY), CODEINE HYDROCHLORIDE DIHYDRATE IMPURITY L (EP IMPURITY), CODEINE PHOSPHATE HEMIHYDRATE IMPURITY L (EP IMPURITY), 6,7,8,14-Tetradehydro-4,5alpha-epoxy-6-methoxy-17-methylmorphinan-3-ol (Oripavine), (4R,7aR,12bS)-7-methoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro(3,2-e)isoquinolin-9-ol, (4R,7aR,12bS)-7-methoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol, O(3)-Dimethylthebaine, (5alpha)-6,7,8,14-Tetradehydro-4,5-epoxy-6-methoxy-17-methylmorphinan-3-ol, SCHEMBL37889, CHEMBL437602, DEA No. 9330, SCHEMBL19880919, DTXCID10119399, 6,7,8,14-Tetradehydro-4,5-.alpha.-epoxy-6-methoxy-17-methyl-morphinan-3-ol, Morphinan-3-ol, 6,7,8,14-tetradehydro-4,5-.alpha.-epoxy-6-methoxy-17-methyl-, Oripavine 0.1 mg/ml in Methanol, (4R,7aR,12bS)-7-methoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro(3,2-e)isoquinoline-9-ol, (4R,7aR,12bS)-7-methoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-9-ol, Morphinan-3-ol, 6,7,8,14-tetradehydro-4,5-epoxy-6-methoxy-17-methyl-, (5alpha)-, NS00031627, C06175, Q420639, MORPHINE HYDROCHLORIDE IMPURITY C [EP IMPURITY], (5alpha)-6,7,8,14-Tetrahydro-4,5-epoxy-6-methoxy-17-methylmorphinan-3-ol, 6,7,8,14-TETRADEHYDRO-4,5ALPHA-EPOXY-6-METHOXY-17-METHYLMORPHINAN-3-OL, 207-385-6 |
|---|---|
| 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 | 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))))ccc6O |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Morphinans |
| Scaffold Graph Node Level | C1CC2CC3NCCC45C(CCCC34)OC(C1)C25 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 571.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Uniprot Id | P35372 |
| Iupac Name | (4R,7aR,12bS)-7-methoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Target Id | NPT145 |
| Xlogp | 1.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H19NO3 |
| Scaffold Graph Node Bond Level | C1=CC2Oc3cccc4c3C23CCNC(C4)C3=C1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZKLXUUYLEHCAMF-UUWFMWQGSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.4444444444444444 |
| Logs | -2.091 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.793 |
| Synonyms | oripavine |
| Esol Class | Soluble |
| Functional Groups | CN(C)C, COC1=CC=C(C)CC1, cO, cOC |
| Compound Name | Oripavine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 297.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 297.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 297.3 |
| 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 | -2.997512981818182 |
| Inchi | InChI=1S/C18H19NO3/c1-19-8-7-18-11-4-6-14(21-2)17(18)22-16-13(20)5-3-10(15(16)18)9-12(11)19/h3-6,12,17,20H,7-9H2,1-2H3/t12-,17+,18+/m1/s1 |
| Smiles | CN1CC[C@]23[C@@H]4C(=CC=C2[C@H]1CC5=C3C(=C(C=C5)O)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:9788185042084 - 5. Outgoing r'ship
FOUND_INto/from Papaver Somniferum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all