Dehydroneotenone
PubChem CID: 100751
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| Compound Synonyms | Dehydroneotenone, 1242-81-5, NEOTENONE, DEHYDRO, 6-(6-methoxy-1,3-benzodioxol-5-yl)furo[3,2-g]chromen-5-one, NSC-361415, 5H-Furo(3,2-g)(1)benzopyran-5-one, 6-(6-methoxy-1,3-benzodioxol-5-yl)-, 5H-Furo[3,2-g][1]benzopyran-5-one, 6-(6-methoxy-1,3-benzodioxol-5-yl)-, 6-(6-Methoxy-1,3-benzodioxol-5-yl)-5H-furo[3,2-g][1]benzopyran-5-one, Neotenone, dehydro-, NSC361415, NSC 361415, 8YEV47XE34, DTXSID40924756, CHEBI:174527, LMPK12050067, 6-(6-methoxy-1,3-benzodioxol-5-yl)uro[3,2-g]chromen-5-one, 6-(6-Methoxy-2H-1,3-benzodioxol-5-yl)-5H-furo[3,2-g][1]benzopyran-5-one |
|---|---|
| Topological Polar Surface Area | 67.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 25.0 |
| Description | Isolated from Pachyrrhizus erosus (yam bean). Dehydroneotenone is found in jicama and pulses. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 574.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-(6-methoxy-1,3-benzodioxol-5-yl)furo[3,2-g]chromen-5-one |
| Prediction Hob | 1.0 |
| Class | Isoflavonoids |
| Xlogp | 3.4 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Isoflav-2-enes |
| Molecular Formula | C19H12O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HTTTWVGBBAOUEM-UHFFFAOYSA-N |
| Fcsp3 | 0.1052631578947368 |
| Logs | -6.364 |
| Rotatable Bond Count | 2.0 |
| State | Solid |
| Logd | 2.895 |
| Synonyms | Dehydroneotenone, Neotenone, dehydro |
| Compound Name | Dehydroneotenone |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 336.063 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 336.063 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 336.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Esol | -3.9808538 |
| Inchi | InChI=1S/C19H12O6/c1-21-15-7-18-17(24-9-25-18)5-11(15)13-8-23-16-6-14-10(2-3-22-14)4-12(16)19(13)20/h2-8H,9H2,1H3 |
| Smiles | COC1=CC2=C(C=C1C3=COC4=C(C3=O)C=C5C=COC5=C4)OCO2 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Isoflavones |
- 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 Pachyrhizus Tuberosus (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Pachyrrhizus Erosus (Plant) Rel Props:Source_db:fooddb_chem_all