Viroallosecurinine
PubChem CID: 908416
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| Compound Synonyms | Viroallosecurinine, (+)-Viroallosecurinine, 1857-30-3, (1R,2R,8R)-14-oxa-7-azatetracyclo[6.6.1.01,11.02,7]pentadeca-9,11-dien-13-one, (1R,2R,8R)-14-oxa-7-azatetracyclo(6.6.1.01,11.02,7)pentadeca-9,11-dien-13-one, HY-N5002, AKOS001637108, DA-68602, TS-09784, CS-0032057, EN300-22843317, (1R,2R,8R)-14-oxa-7-azatetracyclo[6.6.1.0(1),(1)(1).0(2),?]pentadeca-9,11-dien-13-one, (1R,2R,8R)-14-oxa-7-azatetracyclo[6.6.1.0^{1,11}.0^{2,7}]pentadeca-9,11-dien-13-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 29.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCC3CC2(C1)C1CCCCC31 |
| Np Classifier Class | Quinolizidine alkaloids |
| Deep Smiles | O=CC=C[C@]O5)C[C@H]C=C6))N[C@@H]5CCCC6 |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Indolizidines |
| Scaffold Graph Node Level | OC1CC2CCC3CC2(O1)C1CCCCN31 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 426.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1R,2R,8R)-14-oxa-7-azatetracyclo[6.6.1.01,11.02,7]pentadeca-9,11-dien-13-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H15NO2 |
| Scaffold Graph Node Bond Level | O=C1C=C2C=CC3CC2(O1)C1CCCCN31 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SWZMSZQQJRKFBP-DMDPSCGWSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6153846153846154 |
| Rotatable Bond Count | 0.0 |
| Synonyms | viroallosecurinine |
| Esol Class | Very soluble |
| Functional Groups | CC=CC1=CC(=O)OC1, CN(C)C |
| Compound Name | Viroallosecurinine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 217.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 217.11 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 217.26 |
| 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 | -1.8800615999999994 |
| Inchi | InChI=1S/C13H15NO2/c15-12-7-9-4-5-10-8-13(9,16-12)11-3-1-2-6-14(10)11/h4-5,7,10-11H,1-3,6,8H2/t10-,11+,13+/m0/s1 |
| Smiles | C1CCN2[C@H](C1)[C@@]34C[C@@H]2C=CC3=CC(=O)O4 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Lysine alkaloids |
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