12alpha-Hydroxyerosone
PubChem CID: 44257408
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| Compound Synonyms | 12alpha-Hydroxyerosone, 12a-Hydroxyerosone, 13-hydroxy-16,17-dimethoxy-2,6,20-trioxapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-3(11),4,7,9,14,16,18-heptaen-12-one, 6a,13a-Dihydro-13a-hydroxy-2,3-dimethoxy[1]benzopyrano[3,4-b]furo[3,2-g][1]benzopyran-13(6H)-one, 9CI, 13-hydroxy-16,17-dimethoxy-2,6,20-trioxapentacyclo(11.8.0.03,11.05,9.014,19)henicosa-3(11),4,7,9,14,16,18-heptaen-12-one, 66322-32-5, 6a,13a-Dihydro-13a-hydroxy-2,3-dimethoxy(1)benzopyrano(3,4-b)furo(3,2-g)(1)benzopyran-13(6H)-one, 9ci, CHEBI:175713, LMPK12060035 |
|---|---|
| Topological Polar Surface Area | 87.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 27.0 |
| Description | Constituent of Pachyrrhizus erosus (yam bean). 12alpha-Hydroxyerosone is found in jicama and pulses. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 597.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 13-hydroxy-16,17-dimethoxy-2,6,20-trioxapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-3(11),4,7,9,14,16,18-heptaen-12-one |
| Nih Violation | False |
| Class | Isoflavonoids |
| Xlogp | 2.5 |
| Superclass | Phenylpropanoids and polyketides |
| Is Pains | False |
| Subclass | Rotenoids |
| Molecular Formula | C20H16O7 |
| Inchi Key | SXKFYDWIBCRCRI-UHFFFAOYSA-N |
| Rotatable Bond Count | 2.0 |
| State | Solid |
| Synonyms | 6a,13a-Dihydro-13a-hydroxy-2,3-dimethoxy[1]benzopyrano[3,4-b]furo[3,2-g][1]benzopyran-13(6H)-one, 9CI, 12a-Hydroxyerosone, 12Α-hydroxyerosone, 6a,13a-Dihydro-13a-hydroxy-2,3-dimethoxy[1]benzopyrano[3,4-b]furo[3,2-g][1]benzopyran-13(6H)-one, 9ci |
| Substituent Name | Rotenone or derivatives, Isoflavanone, Isoflavanol, Isoflavan, Furanochromone, Chromone, 1-benzopyran, Benzopyran, Chromane, Benzofuran, Aryl alkyl ketone, Aryl ketone, Anisole, Alkyl aryl ether, Benzenoid, Heteroaromatic compound, Tertiary alcohol, Furan, Ketone, Oxacycle, Organoheterocyclic compound, Ether, Hydrocarbon derivative, Aromatic alcohol, Organooxygen compound, Carbonyl group, Alcohol, Aromatic heteropolycyclic compound |
| Compound Name | 12alpha-Hydroxyerosone |
| Kingdom | Organic compounds |
| Exact Mass | 368.09 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 368.09 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 368.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Inchi | InChI=1S/C20H16O7/c1-23-16-6-12-15(8-17(16)24-2)26-9-18-20(12,22)19(21)11-5-10-3-4-25-13(10)7-14(11)27-18/h3-8,18,22H,9H2,1-2H3 |
| Smiles | COC1=C(C=C2C(=C1)C3(C(CO2)OC4=C(C3=O)C=C5C=COC5=C4)O)OC |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Rotenones |
- 1. Outgoing r'ship
FOUND_INto/from Pachyrhizus Erosus (Plant) Rel Props:Source_db:fooddb_chem_all