Renardine
PubChem CID: 5363853
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| Compound Synonyms | Renardine (neutral), Renardine, Senkarkane, Senkirkine (neutral), Senecionanium, 8,12-dihydroxy-4-methyl-11,16-dioxo-, 2,16-dioxosenecionanium, SCHEMBL17389220, HPDHKHMHQGCNPE-GFIWHYBVSA-N, NSC89945, 4,11,16-trione, 12-hydroxy-4-methyl-, Senecionanium,12-dihydroxy-4-methyl-11,16-dioxo-, WLN: T55-12- 1A Q EK IOVY OVO BUTJ DQ E1 KU2 M1 NQ N1, (4Z)-4-Ethylidene-7-hydroxy-6,7,14-trimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-3,8,17-trione #, trans-15-Ethylidene-12-.beta.-hydroxy-4,12-.alpha.,13-.beta.-trimethyl 8-oxo-4,8 secosenec-1-enine |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 93.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCCC(C)C(C)CC2CCCCCC(CC1)C2C |
| Np Classifier Class | Pyrrolizidine alkaloids |
| Deep Smiles | C/C=C/CCC)CC)O)C=O)OCC=CCNCCCOC/%16=O)))C8=O)))))C |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Macrolides and analogues |
| Scaffold Graph Node Level | CC1CCCC(O)OCC2CCNCCC(OC1O)C2O |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 652.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (4Z,11Z)-4-ethylidene-7-hydroxy-6,7,14-trimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-3,8,17-trione |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 1.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H27NO6 |
| Scaffold Graph Node Bond Level | C=C1CCCC(=O)OCC2=CCNCCC(OC1=O)C2=O |
| Prediction Swissadme | 0.0 |
| Inchi Key | HPDHKHMHQGCNPE-GFIWHYBVSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.631578947368421 |
| Logs | -1.477 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.965 |
| Synonyms | renardine |
| Esol Class | Soluble |
| Functional Groups | C/C=C(/C)C(=O)OC, C/C=C(/C)C(C)=O, CN(C)C, CO, COC(C)=O |
| Compound Name | Renardine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 365.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 365.184 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 365.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 2.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.0002412000000005 |
| Inchi | InChI=1S/C19H27NO6/c1-5-13-10-12(2)19(3,24)18(23)25-11-14-6-8-20(4)9-7-15(16(14)21)26-17(13)22/h5-6,12,15,24H,7-11H2,1-4H3/b13-5-,14-6- |
| Smiles | C/C=C\1/CC(C(C(=O)OC/C/2=C/CN(CCC(C2=O)OC1=O)C)(C)O)C |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | True |
| Np Classifier Superclass | Ornithine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Senecio Chrysanthemoides (Plant) Rel Props:Reference:ISBN:9788185042053 - 2. Outgoing r'ship
FOUND_INto/from Senecio Scandens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Tussilago Farfara (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all