Swazine
PubChem CID: 279070
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| Compound Synonyms | Swazine, 38763-74-5, MLS002707371, 13,19-Epoxy-12-hydroxy-14beta-methyl-21-norsenecionan-11,16-dione, 7-hydroxy-5,7-dimethyl-4-methylidenespiro[2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-ene-6,2'-oxirane]-3,8-dione, NSC-129230, 6-hydroxy-4,6-dimethyl-3-methylidene-3,4,9,11,13,14,14a,14b-octahydro-2h-spiro[1,6-dioxacyclododecino[2,3,4-gh]pyrrolizine-5,2'-oxirane]-2,7(6h)-dione, CHEMBL1988972, DTXSID00959569, WRPOYLQBTYIKSB-UHFFFAOYSA-N, NSC129230, NCI60_000660, SMR001574763, 14-.beta.-13,19-Epoxy-12-hydroxy-14-methyl-21-norsenecionin-11,16-dione |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 88.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC2CCC3CCC(CC(C)C(C)CC4(CC4)C1)C23 |
| Np Classifier Class | Pyrrolizidine alkaloids |
| Deep Smiles | O=COCCCNC5C=CC5))COC=O)CCCC%15=C))C))OC3)))C)O |
| Heavy Atom Count | 25.0 |
| Scaffold Graph Node Level | CC1CC2(CO2)CC(O)OCC2CCN3CCC(OC1O)C23 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 687.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7-hydroxy-5,7-dimethyl-4-methylidenespiro[2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-ene-6,2'-oxirane]-3,8-dione |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | -0.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H23NO6 |
| Scaffold Graph Node Bond Level | C=C1CC2(CO2)CC(=O)OCC2=CCN3CCC(OC1=O)C23 |
| Inchi Key | WRPOYLQBTYIKSB-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | swazine |
| Esol Class | Very soluble |
| Functional Groups | C=C(C)C(=O)OC, CC1(C)CO1, CC=C(C)C, CN(C)C, CO, COC(C)=O |
| Compound Name | Swazine |
| Exact Mass | 349.153 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 349.153 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 349.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C18H23NO6/c1-10-11(2)18(9-24-18)17(3,22)16(21)23-8-12-4-6-19-7-5-13(14(12)19)25-15(10)20/h4,11,13-14,22H,1,5-9H2,2-3H3 |
| Smiles | CC1C(=C)C(=O)OC2CCN3C2C(=CC3)COC(=O)C(C14CO4)(C)O |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Ornithine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Senecio Vulgaris (Plant) Rel Props:Reference:ISBN:9788185042114