Elaeocarpine
PubChem CID: 280286
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| Compound Synonyms | Elaeocarpine, 30891-89-5, Isoeleocarpine, AT 494, DTXSID80953065, AT 495, NSC131811, NSC131813, NSC-131811, NSC-131813, A820732, 11-Methyl-1,2,3,5,6,6a,12a,12b-octahydro-12H-[1]benzopyrano[2,3-g]indolizin-12-one, 11-methyl-1,2,3,5,6,6a,12a,12b-octahydrochromeno[2,3-g]indolizin-12-one, Tetrabutyl ammonium iodide |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 29.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCCCC2CC2CCC3CCCC3C21 |
| Np Classifier Class | Chromones |
| Deep Smiles | Ccccccc6C=O)CCO6)CCNC6CCC5 |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Benzopyrans |
| Scaffold Graph Node Level | OC1C2CCCCC2OC2CCN3CCCC3C21 |
| Classyfire Subclass | 1-benzopyrans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 383.0 |
| Database Name | hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 11-methyl-1,2,3,5,6,6a,12a,12b-octahydrochromeno[2,3-g]indolizin-12-one |
| Class | Benzopyrans |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.6 |
| Superclass | Organoheterocyclic compounds |
| Subclass | 1-benzopyrans |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H19NO2 |
| Scaffold Graph Node Bond Level | O=C1c2ccccc2OC2CCN3CCCC3C12 |
| Inchi Key | DXTYYNIKCKARPP-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | elaeocarpine |
| Esol Class | Soluble |
| Functional Groups | CN(C)C, cC(C)=O, cOC |
| Compound Name | Elaeocarpine |
| Kingdom | Organic compounds |
| Exact Mass | 257.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 257.142 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 257.329 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C16H19NO2/c1-10-4-2-6-12-14(10)16(18)15-11-5-3-8-17(11)9-7-13(15)19-12/h2,4,6,11,13,15H,3,5,7-9H2,1H3 |
| Smiles | CC1=C2C(=CC=C1)OC3CCN4CCCC4C3C2=O |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Chromones |
| Np Classifier Superclass | Chromanes |
- 1. Outgoing r'ship
FOUND_INto/from Elaeocarpus Serratus (Plant) Rel Props:Reference:ISBN:9788185042145