Senecivernine
PubChem CID: 442764
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| Compound Synonyms | Senecivernine, 72755-25-0, UNII-F02OSN86GE, F02OSN86GE, CCRIS 4341, CHEBI:9109, (1R,5R,6R,7R,17R)-7-hydroxy-5,6,7-trimethyl-4-methylidene-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione, 21-Norsenecionan-11,16-dione, 12-hydroxy-14-methyl-, (12zeta,13zeta)-, 21-NORSENECIONAN-11,16-DIONE, 12-HYDROXY-14-METHYL-, (14.ALPHA.)-, (4R,5R,6R,14AR,14BR)-3,4,5,6,9,11,13,14,14A,14B-DECAHYDRO-6-HYDROXY-4,5,6-TRIMETHYL-3-METHYLENE(1,6)DIOXACYCLODODECINO(2,3,4-GH)PYRROLIZINE-2,7-DIONE, (1R,5R,6R,7R,17R)-7-hydroxy-5,6,7-trimethyl-4-methylidene-2,9-dioxa-14-azatricyclo(9.5.1.014,17)heptadec-11-ene-3,8-dione, MFCD31693219, Senecivernine, HPLC Grade, CHEMBL3349185, DTXSID20993566, 1ST14179, DA-67539, FS161633, HY-133591, CS-0128293, NS00066995, Q27108273, 21-NORSENECIONAN-11,16-DIONE, 12-HYDROXY-14-METHYL-, (14ALPHA)- |
|---|---|
| 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 | CC1CCCC(C)C(C)CC2CCC3CCC(CC1)C32 |
| Np Classifier Class | Pyrrolizidine alkaloids |
| Deep Smiles | C=CC=O)O[C@@H]CCN[C@@H]5C=CC5))COC=O)[C@][C@@H][C@H]%15C))C))C)O |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Macrolides and analogues |
| Scaffold Graph Node Level | CC1CCCC(O)OCC2CCN3CCC(OC1O)C23 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 613.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,5R,6R,7R,17R)-7-hydroxy-5,6,7-trimethyl-4-methylidene-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 1.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H25NO5 |
| Scaffold Graph Node Bond Level | C=C1CCCC(=O)OCC2=CCN3CCC(OC1=O)C23 |
| Inchi Key | FLUOSFVUPTUYEX-QHOAOGIMSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | senecivernine |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C(=O)OC, CC=C(C)C, CN(C)C, CO, COC(C)=O |
| Compound Name | Senecivernine |
| Exact Mass | 335.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 335.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 335.4 |
| 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/C18H25NO5/c1-10-11(2)16(20)24-14-6-8-19-7-5-13(15(14)19)9-23-17(21)18(4,22)12(10)3/h5,10,12,14-15,22H,2,6-9H2,1,3-4H3/t10-,12+,14+,15+,18+/m0/s1 |
| Smiles | C[C@@H]1[C@H]([C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC(=O)C1=C)(C)O)C |
| 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:9788172363093