Neopine
PubChem CID: 5462437
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| Compound Synonyms | Neopine, Neopin, 467-14-1, UNII-TM43JB0IA8, .beta.-Codeine, TM43JB0IA8, beta-Codeine, NEOPINE [MI], EINECS 207-387-7, DTXSID80196910, (4R,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,6,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol, (5alpha,6alpha)-8,14-Didehydro-4,5-epoxy-3-methoxy-17-methylmorphinan-6-ol, (5.ALPHA.,6.ALPHA.)-8,14-DIDEHYDRO-4,5-EPOXY-3-METHOXY-17-METHYLMORPHINAN-6-OL, Morphinan-6.alpha.-ol, 8,14-didehydro-4,5.alpha.-epoxy-3-methoxy-17-methyl-, Spectrum2_001745, Spectrum3_001011, Morphinan-6-ol, 8,14-didehydro-4,5-epoxy-3-methoxy-17-methyl-, (5.alpha.,6.alpha.)-, (4R,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,6,7,7a,13-hexahydro-1H-4,12-methanobenzofuro(3,2-e)isoquinolin-7-ol, Spectrum4_001139, Spectrum5_001754, BSPBio_002761, KBioGR_001657, SCHEMBL679477, SPBio_001850, CHEBI:7509, 8,14-Didehydro-4,5.alpha.-epoxy-3-methoxy-17-methylmorphinan-6.alpha.-ol, KBio3_001981, DTXCID20119401, (4R,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,6,7,7a,13-hexahydro-1H-4,12-methanobenzofuro(3,2-e)isoquinoline-7-ol, (4R,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,6,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7-ol, CCG-39441, NS00031628, C09594, BRD-K34252131-001-02-0, Q27107515, 8,14-Didehydro-4,5alpha-epoxy-3-methoxy-17-methylmorphinan-6alpha-ol, Morphinan-6alpha-ol, 8,14-didehydro-4,5alpha-epoxy-3-methoxy-17-methyl-, Morphinan-6-ol, 8,14-didehydro-4,5-epoxy-3-methoxy-17-methyl-, (5alpha,6alpha)- |
|---|---|
| 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 | COcccccc6O[C@@H][C@]5CCN[C@H]C%11)C6=CC[C@@H]%10O))))))C |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Phenanthrenes and derivatives |
| Scaffold Graph Node Level | C1CC2CC3NCCC45C(CCCC34)OC(C1)C25 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 520.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (4R,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,6,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 1.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H21NO3 |
| Scaffold Graph Node Bond Level | C1=C2C3Cc4cccc5c4C2(CCN3)C(CC1)O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NNDKZTBFZTWKLA-QISBLDNZSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5555555555555556 |
| Logs | -1.93 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.688 |
| Synonyms | neopine |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C, CN(C)C, CO, cOC |
| Compound Name | Neopine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 299.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 299.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 299.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.833612181818182 |
| Inchi | InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-4,6,12-13,17,20H,5,7-9H2,1-2H3/t12-,13+,17+,18+/m1/s1 |
| Smiles | CN1CC[C@]23[C@@H]4[C@H](CC=C2[C@H]1CC5=C3C(=C(C=C5)OC)O4)O |
| 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 Aquilaria Agallochum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Chrozophora Prostrata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Papaver Bracteatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Papaver Rhoeas (Plant) Rel Props:Reference:ISBN:9788185042053 - 6. Outgoing r'ship
FOUND_INto/from Papaver Somniferum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all