9-Ethyl-4,5,9-trihydroxy-8-methyl-4-propan-2-yl-2,7,11-trioxa-16-azatricyclo[11.5.1.016,19]nonadec-13-ene-3,6,10-trione
PubChem CID: 14680171
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| Compound Synonyms | 131683-36-8, Parsonsianine, 9-Ethyl-4,5,9-trihydroxy-8-methyl-4-propan-2-yl-2,7,11-trioxa-16-azatricyclo[11.5.1.016,19]nonadec-13-ene-3,6,10-trione, (11aS,14S,15R)-11a-Ethyl-20-methyl-11a,14,15-trihydroxy-15,20-dihydro-12a-oxa-19-nor-11a,12a-dihomosenecionan-11,13,16-trione |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 143.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCCC(C)CCC2CCC3CCC(CC(C)CC1)C23 |
| Np Classifier Class | Pyrrolizidine alkaloids |
| Deep Smiles | CCCO)C=O)OCC=CCNC5CCC5))OC=O)CCC=O)OC%17C))))O))O)CC)C |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Macrolides and analogues |
| Scaffold Graph Node Level | OC1CCC(O)OC2CCN3CCC(COC(O)CCO1)C23 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 781.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 9-ethyl-4,5,9-trihydroxy-8-methyl-4-propan-2-yl-2,7,11-trioxa-16-azatricyclo[11.5.1.016,19]nonadec-13-ene-3,6,10-trione |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 0.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H31NO9 |
| Scaffold Graph Node Bond Level | O=C1CCC(=O)OC2CCN3CC=C(COC(=O)CCO1)C23 |
| Inchi Key | SAPQZIXQNLIRLW-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | parsonsianine |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C, CN(C)C, CO, COC(C)=O |
| Compound Name | 9-Ethyl-4,5,9-trihydroxy-8-methyl-4-propan-2-yl-2,7,11-trioxa-16-azatricyclo[11.5.1.016,19]nonadec-13-ene-3,6,10-trione |
| Exact Mass | 441.2 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 441.2 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 441.5 |
| Gi Absorption | False |
| 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/C21H31NO9/c1-5-20(27)12(4)30-17(24)16(23)21(28,11(2)3)19(26)31-14-7-9-22-8-6-13(15(14)22)10-29-18(20)25/h6,11-12,14-16,23,27-28H,5,7-10H2,1-4H3 |
| Smiles | CCC1(C(OC(=O)C(C(C(=O)OC2CCN3C2C(=CC3)COC1=O)(C(C)C)O)O)C)O |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Ornithine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Parsonsia Alboflavescens (Plant) Rel Props:Reference:ISBN:9788185042145