Cronaburmine
PubChem CID: 156170
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| Compound Synonyms | Cronaburmine, 71295-32-4, 6-(1-hydroxyethyl)-4,5-dimethyl-2,8-dioxa-13-azatricyclo[8.5.1.013,16]hexadec-10-ene-3,7-dione, DTXSID10991596, AKOS040734473, 2H-(1,6)Dioxacycloundecino(2,3,4-gh)pyrrolizine-2,6(3H)-dione,4,5,8,10,12,13,13a,13b-octahydro-5-(1-hydroxyethyl)-3,4-dimethyl-, (13aR,13bR)-, NS00124307, 5-(1-Hydroxyethyl)-3,4-dimethyl-4,5,8,10,12,13,13a,13b-octahydro-2H-[1,6]dioxacycloundecino[2,3,4-gh]pyrrolizine-2,6(3H)-dione |
|---|---|
| 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)CC2CCC3CCC(CC1)C32 |
| Np Classifier Class | Pyrrolizidine alkaloids |
| Deep Smiles | O=COCCCNC5C=CC5))COC=O)CCC%14C))C))CO)C |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Pyrrolizines |
| Scaffold Graph Node Level | OC1CCCC(O)OC2CCN3CCC(CO1)C23 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 531.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-(1-hydroxyethyl)-4,5-dimethyl-2,8-dioxa-13-azatricyclo[8.5.1.013,16]hexadec-10-ene-3,7-dione |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H25NO5 |
| Scaffold Graph Node Bond Level | O=C1CCCC(=O)OC2CCN3CC=C(CO1)C23 |
| Inchi Key | PDQYTWFUGHCZNA-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | cronaburmine |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C, CN(C)C, CO, COC(C)=O |
| Compound Name | Cronaburmine |
| Exact Mass | 323.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 323.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 323.4 |
| 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/C17H25NO5/c1-9-10(2)16(20)23-13-5-7-18-6-4-12(15(13)18)8-22-17(21)14(9)11(3)19/h4,9-11,13-15,19H,5-8H2,1-3H3 |
| Smiles | CC1C(C(=O)OC2CCN3C2C(=CC3)COC(=O)C1C(C)O)C |
| 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 Crotalaria Umbellata (Plant) Rel Props:Reference:ISBN:9788185042084