Narceinone
PubChem CID: 14355673
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| Compound Synonyms | Narceinone, 125187-48-6, 6-[2-[6-[2-(dimethylamino)ethyl]-4-methoxy-1,3-benzodioxol-5-yl]-2-oxoacetyl]-2,3-dimethoxybenzoic acid, 6-(2-(6-(2-(dimethylamino)ethyl)-4-methoxy-1,3-benzodioxol-5-yl)-2-oxoacetyl)-2,3-dimethoxybenzoic acid, 6-(2-(6-(2-(dimethylamino)ethyl)-4-methoxy-2H-1,3-benzodioxol-5-yl)-2-oxoacetyl)-2,3-dimethoxybenzoate, 6-(2-{6-[2-(dimethylamino)ethyl]-4-methoxy-2H-1,3-benzodioxol-5-yl}-2-oxoacetyl)-2,3-dimethoxybenzoate, CHEBI:191767, DTXSID301318322 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 121.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(C1CCCCC1)C(C)C1CCC2CCCC2C1 |
| Deep Smiles | COccOC))cccc6C=O)O)))C=O)C=O)ccCCNC)C))))cccc6OC)))OCO5 |
| Heavy Atom Count | 33.0 |
| Classyfire Class | Stilbenes |
| Description | Alkaloid from unlanced dried capsules of Papaver somniferum (opium poppy). Narceinone is found in opium poppy. |
| Scaffold Graph Node Level | OC(C1CCCCC1)C(O)C1CCC2OCOC2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 714.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-[2-[6-[2-(dimethylamino)ethyl]-4-methoxy-1,3-benzodioxol-5-yl]-2-oxoacetyl]-2,3-dimethoxybenzoic acid |
| Prediction Hob | 1.0 |
| Class | Stilbenes |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 0.2 |
| Superclass | Phenylpropanoids and polyketides |
| Gsk 4 400 Rule | False |
| Molecular Formula | C23H25NO9 |
| Scaffold Graph Node Bond Level | O=C(C(=O)c1ccc2c(c1)OCO2)c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HXFMRYFLZVSZMP-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.3478260869565217 |
| Logs | -3.338 |
| Rotatable Bond Count | 10.0 |
| State | Solid |
| Logd | 1.388 |
| Synonyms | Narceinone, 6-(2-{6-[2-(dimethylamino)ethyl]-4-methoxy-2H-1,3-benzodioxol-5-yl}-2-oxoacetyl)-2,3-dimethoxybenzoate, narceinone, narceinone(14-oxonarceine) |
| Esol Class | Soluble |
| Functional Groups | CN(C)C, c1cOCO1, cC(=O)C(c)=O, cC(=O)O, cOC |
| Compound Name | Narceinone |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 459.153 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 459.153 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 459.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -2.4110871090909103 |
| Inchi | InChI=1S/C23H25NO9/c1-24(2)9-8-12-10-15-21(33-11-32-15)22(31-5)16(12)19(26)18(25)13-6-7-14(29-3)20(30-4)17(13)23(27)28/h6-7,10H,8-9,11H2,1-5H3,(H,27,28) |
| Smiles | CN(C)CCC1=CC2=C(C(=C1C(=O)C(=O)C3=C(C(=C(C=C3)OC)OC)C(=O)O)OC)OCO2 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Stilbenes |
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FOUND_INto/from Aloe Microstigma (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
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