Mucronatinine
PubChem CID: 91750128
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| Compound Synonyms | Mucronatinine, FPRDBFWVOJWDMI-RRPBREJRSA-N |
|---|---|
| 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/C=C/C[C@@H]C)[C@]O)CC))C=O)OCC=CCNC5[C@H]OC/%15=O)))CC5 |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Macrolides and analogues |
| Scaffold Graph Node Level | CC1CCCC(O)OCC2CCN3CCC(OC1O)C23 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 625.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1R,4Z,6R,7R)-7-ethyl-4-ethylidene-7-hydroxy-6-methyl-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 | 1.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H27NO5 |
| Scaffold Graph Node Bond Level | C=C1CCCC(=O)OCC2=CCN3CCC(OC1=O)C23 |
| Inchi Key | FPRDBFWVOJWDMI-RRPBREJRSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | mucronatinine |
| Esol Class | Soluble |
| Functional Groups | C/C=C(/C)C(=O)OC, CC=C(C)C, CN(C)C, CO, COC(C)=O |
| Compound Name | Mucronatinine |
| Exact Mass | 349.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 349.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 349.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C19H27NO5/c1-4-13-10-12(3)19(23,5-2)18(22)24-11-14-6-8-20-9-7-15(16(14)20)25-17(13)21/h4,6,12,15-16,23H,5,7-11H2,1-3H3/b13-4-/t12-,15-,16?,19-/m1/s1 |
| Smiles | CC[C@]1([C@@H](C/C(=C/C)/C(=O)O[C@@H]2CCN3C2C(=CC3)COC1=O)C)O |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Ornithine alkaloids |
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FOUND_INto/from Crotalaria Pallida (Plant) Rel Props:Reference:ISBN:9788185042053