Erosnin
PubChem CID: 5317189
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| Compound Synonyms | Erosnin, Erosnine, Erosinin, CHEBI:169158, DTXSID801165906, LMPK12090021, 3736-83-2, 6H-[1,3]Dioxolo[5,6]benzofuro[3,2-c]furo[3,2-g][1]benzopyran-6-one, 7,11,17,19,23-pentaoxahexacyclo[11.10.0.02,10.04,8.014,22.016,20]tricosa-1(13),2(10),3,5,8,14,16(20),21-octaen-12-one |
|---|---|
| Topological Polar Surface Area | 71.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 24.0 |
| Description | Constituent of the yam bean (Pachyrrhizus erosus). Erosnin is found in jicama and pulses. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 552.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7,11,17,19,23-pentaoxahexacyclo[11.10.0.02,10.04,8.014,22.016,20]tricosa-1(13),2(10),3,5,8,14,16(20),21-octaen-12-one |
| Prediction Hob | 1.0 |
| Class | Isoflavonoids |
| Xlogp | 3.7 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Coumestans |
| Molecular Formula | C18H8O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YQXNKHVPEJJBTJ-UHFFFAOYSA-N |
| Fcsp3 | 0.0555555555555555 |
| Logs | -7.715 |
| Rotatable Bond Count | 0.0 |
| State | Solid |
| Logd | 3.249 |
| Synonyms | Erosinin, Erosnine |
| Substituent Name | Linear furanocoumarin, Furanocoumarin, Coumestan, Angular furanocoumarin, Psoralen, Coumarin, 1-benzopyran, Benzopyran, Furopyran, Benzofuran, Benzodioxole, Pyranone, Benzenoid, Pyran, Heteroaromatic compound, Furan, Lactone, Oxacycle, Organoheterocyclic compound, Ether, Acetal, Hydrocarbon derivative, Organooxygen compound, Aromatic heteropolycyclic compound |
| Compound Name | Erosnin |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 320.032 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 320.032 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 320.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Esol | -5.063053866666667 |
| Inchi | InChI=1S/C18H8O6/c19-18-16-9-4-14-15(22-7-21-14)6-12(9)23-17(16)10-3-8-1-2-20-11(8)5-13(10)24-18/h1-6H,7H2 |
| Smiles | C1OC2=C(O1)C=C3C(=C2)C4=C(O3)C5=C(C=C6C(=C5)C=CO6)OC4=O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Coumestans |
- 1. Outgoing r'ship
FOUND_INto/from Pachyrhizus Erosus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Pachyrrhizus Erosus (Plant) Rel Props:Source_db:fooddb_chem_all