(-)-Isoelaeocarpiline
PubChem CID: 44583898
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| Compound Synonyms | (-)-isoelaeocarpiline, CHEMBL521711, (6aR,11S,12aS,12bS)-11-methyl-1,2,3,5,6,6a,10,11,12a,12b-decahydrochromeno(2,3-g)indolizin-12-one, (6aR,11S,12aS,12bS)-11-methyl-1,2,3,5,6,6a,10,11,12a,12b-decahydrochromeno[2,3-g]indolizin-12-one, BDBM50269357 |
|---|---|
| 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 | Indolizidine alkaloids |
| Deep Smiles | C[C@H]CC=CC=C6C=O)[C@@H][C@H]O6)CCN[C@H]6CCC5 |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Indolizidines |
| Scaffold Graph Node Level | OC1C2CCCCC2OC2CCN3CCCC3C21 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 479.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Uniprot Id | P41143 |
| Iupac Name | (6aR,11S,12aS,12bS)-11-methyl-1,2,3,5,6,6a,10,11,12a,12b-decahydrochromeno[2,3-g]indolizin-12-one |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H21NO2 |
| Scaffold Graph Node Bond Level | O=C1C2=C(C=CCC2)OC2CCN3CCCC3C12 |
| Inchi Key | RETGXUCYBMOWOH-MEDZGJRSSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | (-)isoelaeocarpiline |
| Esol Class | Soluble |
| Functional Groups | CN(C)C, O=C1CCOC2=C1CCC=C2 |
| Compound Name | (-)-Isoelaeocarpiline |
| Exact Mass | 259.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 259.157 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 259.339 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C16H21NO2/c1-10-4-2-6-12-14(10)16(18)15-11-5-3-8-17(11)9-7-13(15)19-12/h2,6,10-11,13,15H,3-5,7-9H2,1H3/t10-,11-,13+,15-/m0/s1 |
| Smiles | C[C@H]1CC=CC2=C1C(=O)[C@H]3[C@@H]4CCCN4CC[C@H]3O2 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Lysine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Elaeocarpus Serratus (Plant) Rel Props:Reference:ISBN:9788172363178; ISBN:9788185042084