(13R,14R)-14,19-Dihydro-12,13-dihydroxy-20-norcrotalanan-11,15-dione 4-oxide
PubChem CID: 197173
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Monocrotaline N-oxide, 35337-98-5, NSC108378, (13R,14R)-14,19-Dihydro-12,13-dihydroxy-20-norcrotalanan-11,15-dione 4-oxide, Monocrotaline, N-oxide, Monocrotaline-N-oxide, CHEMBL1992623, AKOS040744292, NSC-108378, 1ST14174, DA-59462, FM161610, NCI60_000196, NS00100960, 4,5-dihydroxy-3,4,5-trimethyl-2,6-dioxo-3,4,5,6,8,8a1,10,12,13,13a-decahydro-2H,11H-[1,6]dioxacycloundecino[2,3,4-gh]pyrrolizine 11-oxide, 5,6-dihydroxy-4,5,6-trimethyl-13-oxido-2,8-dioxa-13-azoniatricyclo[8.5.1.013,16]hexadec-10-ene-3,7-dione, 5,6-DIHYDROXY-4,5,6-TRIMETHYL-3,7-DIOXO-2,8-DIOXA-13-AZATRICYCLO[8.5.1.0(1)(3),(1)?]HEXADEC-10-EN-13-IUM-13-OLATE |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 111.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCCC(C)CC2CCC3CCC(CC1)C32 |
| Np Classifier Class | Pyrrolizidine alkaloids |
| Deep Smiles | O=COCCC[N+]C5C=CC5))COC=O)CCC%14C))C)O))C)O)))))))[O-] |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Pyrrolizines |
| Scaffold Graph Node Level | OC1CCCC(O)OC2CCN3CCC(CO1)C23 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 620.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,6-dihydroxy-4,5,6-trimethyl-13-oxido-2,8-dioxa-13-azoniatricyclo[8.5.1.013,16]hexadec-10-ene-3,7-dione |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | -1.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H23NO7 |
| Scaffold Graph Node Bond Level | O=C1CCCC(=O)OC2CC[NH+]3CC=C(CO1)C23 |
| Inchi Key | LHVAZUAALQTANZ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | monocrotaline n-oxide, monocrotaline-n-oxide |
| Esol Class | Very soluble |
| Functional Groups | CC=C(C)C, CO, COC(C)=O, C[N+](C)(C)[O-] |
| Compound Name | (13R,14R)-14,19-Dihydro-12,13-dihydroxy-20-norcrotalanan-11,15-dione 4-oxide |
| Exact Mass | 341.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 341.147 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 341.36 |
| 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/C16H23NO7/c1-9-13(18)24-11-5-7-17(22)6-4-10(12(11)17)8-23-14(19)16(3,21)15(9,2)20/h4,9,11-12,20-21H,5-8H2,1-3H3 |
| Smiles | CC1C(=O)OC2CC[N+]3(C2C(=CC3)COC(=O)C(C1(C)O)(C)O)[O-] |
| 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 Grahamiana (Plant) Rel Props:Reference:ISBN:9770972795006 - 2. Outgoing r'ship
FOUND_INto/from Crotalaria Retusa (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 3. Outgoing r'ship
FOUND_INto/from Crotalaria Umbellata (Plant) Rel Props:Reference:ISBN:9788185042114