(15E)-12-hydroxy-13,19-didehydrosenecionan-11,16-dione
PubChem CID: 6504360
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| Compound Synonyms | (15E)-12-hydroxy-13,19-didehydrosenecionan-11,16-dione, (1R,4E,7R,17R)-4-Ethylidene-7-hydroxy-7-methyl-6-methylidene-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione, CHEMBL1591009, CHEBI:136405, TNP00334, AKOS030495540, NCGC00017384-01, AB00096790-01 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 76.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC2CCC3CCC(CC(C)C(C)CC(C)C1)C23 |
| Np Classifier Class | Pyrrolizidine alkaloids |
| Deep Smiles | C/C=CCC=C)[C@@]C)O)C=O)OCC=CCN[C@H]5[C@H]OC%15=O)))CC5 |
| Heavy Atom Count | 24.0 |
| Scaffold Graph Node Level | CC1CC(O)OCC2CCN3CCC(OC(O)C(C)C1)C23 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 650.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Uniprot Id | P15917 |
| Iupac Name | (1R,4E,7R,17R)-4-ethylidene-7-hydroxy-7-methyl-6-methylidene-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 0.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H23NO5 |
| Scaffold Graph Node Bond Level | C=C1CC(=C)C(=O)OC2CCN3CC=C(COC(=O)C1)C23 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FCEVNJIUIMLVML-ARDNGTNNSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5555555555555556 |
| Logs | -2.484 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.949 |
| Synonyms | spartioidine |
| Esol Class | Soluble |
| Functional Groups | C/C=C(C)C(=O)OC, C=C(C)C, CC=C(C)C, CN(C)C, CO, COC(C)=O |
| Compound Name | (15E)-12-hydroxy-13,19-didehydrosenecionan-11,16-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 333.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 333.158 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 333.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.3416808000000007 |
| Inchi | InChI=1S/C18H23NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4-5,14-15,22H,2,6-10H2,1,3H3/b12-4+/t14-,15-,18-/m1/s1 |
| Smiles | C/C=C/1\CC(=C)[C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C)O |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Ornithine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Gynura Segetum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Senecio Vulgaris (Plant) Rel Props:Reference:ISBN:9788185042138