Retusamine
PubChem CID: 165551
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| Compound Synonyms | Retusamine, 6883-16-5, 4-ethyl-17-hydroxy-7,14,18-trimethyl-2,6,9-trioxa-14-azoniatetracyclo[9.5.1.14,7.014,17]octadec-11-ene-3,5,8-trione, BRN 4164521, 3-ethyl-14b-hydroxy-6,12,15-trimethyl-2,4,7-trioxo-3,4,6,7,9,11,13,14,14a,14b-decahydro-2h-3,6-methano[1,4,8]trioxacyclododecino[11,10,9-gh]pyrrolizin-12-ium, DTXSID40988530, AKOS040753741, NS00127272 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 99.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC2CCC3CCC(CC(C)C4CC1CC4C)C23 |
| Np Classifier Class | Pyrrolizidine alkaloids |
| Deep Smiles | CCCC=O)OCCC[N+]C5O)C=CC5))COC=O)CC%14C))OC%15=O)))C)))))))C |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Scaffold Graph Node Level | OC1OCC2CCN3CCC(OC(O)C4CC1OC4O)C23 |
| Classyfire Subclass | Tricarboxylic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 778.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-ethyl-17-hydroxy-7,14,18-trimethyl-2,6,9-trioxa-14-azoniatetracyclo[9.5.1.14,7.014,17]octadec-11-ene-3,5,8-trione |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 0.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H26NO7+ |
| Scaffold Graph Node Bond Level | O=C1OCC2=CC[NH+]3CCC(OC(=O)C4CC1OC4=O)C23 |
| Inchi Key | ZNDNHSZHGPQSBN-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | retusamine |
| Esol Class | Soluble |
| Functional Groups | CC1=CC[N+](C)(C)C1(C)O, COC(C)=O |
| Compound Name | Retusamine |
| Exact Mass | 380.171 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 380.171 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 380.4 |
| 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/C19H26NO7/c1-5-18-11(2)17(3,27-16(18)23)14(21)25-10-12-6-8-20(4)9-7-13(19(12,20)24)26-15(18)22/h6,11,13,24H,5,7-10H2,1-4H3/q+1 |
| Smiles | CCC12C(C(C(=O)OCC3=CC[N+]4(C3(C(CC4)OC1=O)O)C)(OC2=O)C)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 Retusa (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279