CID 119200
PubChem CID: 119200
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| Compound Synonyms | Jaconine, 480-75-1, AKOS040761919, DA-64609, FJ139146, NS00120715 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 96.3 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCCCC(C)CC2CCC3CCC(CC1)C32 |
| Np Classifier Class | Pyrrolizidine alkaloids |
| Deep Smiles | CCCO)CCC)CC)O)C=O)OCC=CCNC5COC%15=O)))CC5)))))))))))))))Cl |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Macrolides and analogues |
| Scaffold Graph Node Level | OC1CCCCC(O)OC2CCN3CCC(CO1)C23 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 639.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-(1-chloroethyl)-4,7-dihydroxy-6,7-dimethyl-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 | 0.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H26ClNO6 |
| Scaffold Graph Node Bond Level | O=C1CCCCC(=O)OC2CCN3CC=C(CO1)C23 |
| Inchi Key | CKPJPJSVQMEGBC-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | jaconine |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C, CCl, CN(C)C, CO, COC(C)=O |
| Compound Name | CID 119200 |
| Exact Mass | 387.145 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 387.145 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 387.9 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C18H26ClNO6/c1-10-8-18(24,11(2)19)16(22)26-13-5-7-20-6-4-12(14(13)20)9-25-15(21)17(10,3)23/h4,10-11,13-14,23-24H,5-9H2,1-3H3 |
| Smiles | CC1CC(C(=O)OC2CCN3C2C(=CC3)COC(=O)C1(C)O)(C(C)Cl)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 Jacobaea (Plant) Rel Props:Reference:ISBN:9788172361266