Oxyavicine
PubChem CID: 12313849
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| Compound Synonyms | Oxyavicine, 12-methyl-5,7,17,19-tetraoxa-12-azahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),9,14,16(20),21,23-octaen-11-one, 12-methyl-5,7,17,19-tetraoxa-12-azahexacyclo(11.11.0.02,10.04,8.014,22.016,20)tetracosa-1(13),2,4(8),9,14,16(20),21,23-octaen-11-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 57.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2C3CC4CCCC4CC3CCC2C2CC3CCCC3CC12 |
| Np Classifier Class | Isoquinoline alkaloids |
| Deep Smiles | Cnc=O)cccOCOc5cc9cc%13cccOCOc5cc9cc%13 |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Amaryllidaceae alkaloids |
| Scaffold Graph Node Level | OC1NC2C3CC4OCOC4CC3CCC2C2CC3OCOC3CC12 |
| Classyfire Subclass | Phenanthridine- and phenanthridone-type amaryllidaceae alkaloids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 599.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 12-methyl-5,7,17,19-tetraoxa-12-azahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),9,14,16(20),21,23-octaen-11-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 3.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H13NO5 |
| Scaffold Graph Node Bond Level | O=c1[nH]c2c3cc4c(cc3ccc2c2cc3c(cc12)OCO3)OCO4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NAFSMPFYCYCHSJ-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.15 |
| Logs | -8.327 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.393 |
| Synonyms | oxyavicine |
| Esol Class | Moderately soluble |
| Functional Groups | c1cOCO1, c=O, cn(c)C |
| Compound Name | Oxyavicine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 347.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 347.079 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 347.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -5.6431288923076925 |
| Inchi | InChI=1S/C20H13NO5/c1-21-19-11(3-2-10-4-15-16(5-12(10)19)24-8-23-15)13-6-17-18(26-9-25-17)7-14(13)20(21)22/h2-7H,8-9H2,1H3 |
| Smiles | CN1C2=C(C=CC3=CC4=C(C=C32)OCO4)C5=CC6=C(C=C5C1=O)OCO6 |
| Nring | 6.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tyrosine alkaloids |
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