Dolineone
PubChem CID: 5316959
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| Compound Synonyms | Dolineone, Dolichone, 5,7,11,14,18-pentaoxahexacyclo[11.11.0.02,10.04,8.015,23.017,21]tetracosa-2,4(8),9,15(23),16,19,21-heptaen-24-one, 6a,13a-Dihydro-1,3-dioxolo[6,7][1]benzopyrano[3,4-b]furo[3,2-g][1]benzopyran-13(6H)-one, 9CI, 5,7,11,14,18-pentaoxahexacyclo(11.11.0.02,10.04,8.015,23.017,21)tetracosa-2,4(8),9,15(23),16,19,21-heptaen-24-one, 6a,13a-Dihydro-1,3-dioxolo(6,7)(1)benzopyrano(3,4-b)furo(3,2-g)(1)benzopyran-13(6H)-one, 9ci, SCHEMBL20138476, CHEBI:174526, LMPK12060008 |
|---|---|
| Topological Polar Surface Area | 67.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 25.0 |
| Description | Isolated from roots of Pachyrrhizus erosus (yam bean). Dolineone is found in jicama and pulses. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 566.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,7,11,14,18-pentaoxahexacyclo[11.11.0.02,10.04,8.015,23.017,21]tetracosa-2,4(8),9,15(23),16,19,21-heptaen-24-one |
| Prediction Hob | 1.0 |
| Class | Isoflavonoids |
| Xlogp | 3.1 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Rotenoids |
| Molecular Formula | C19H12O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RAJDDCCSNZAPCH-UHFFFAOYSA-N |
| Fcsp3 | 0.2105263157894736 |
| Logs | -5.878 |
| Rotatable Bond Count | 0.0 |
| State | Solid |
| Logd | 3.318 |
| Synonyms | (+)-dolineone, 6a,13a-Dihydro-1,3-dioxolo[6,7][1]benzopyrano[3,4-b]furo[3,2-g][1]benzopyran-13(6H)-one, 9CI, Dolichone, (+)-Dolineone, 6a,13a-dihydro-1,3-dioxolo[6,7][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, Benzodioxole, Aryl alkyl ketone, Aryl ketone, Alkyl aryl ether, Benzenoid, Heteroaromatic compound, Furan, Ketone, Oxacycle, Organoheterocyclic compound, Ether, Acetal, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aromatic heteropolycyclic compound |
| Compound Name | Dolineone |
| 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 | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Esol | -4.322053800000001 |
| Inchi | InChI=1S/C19H12O6/c20-19-11-3-9-1-2-21-12(9)5-14(11)25-17-7-22-13-6-16-15(23-8-24-16)4-10(13)18(17)19/h1-6,17-18H,7-8H2 |
| Smiles | C1C2C(C3=CC4=C(C=C3O1)OCO4)C(=O)C5=C(O2)C=C6C(=C5)C=CO6 |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Rotenones |
- 1. Outgoing r'ship
FOUND_INto/from Pachyrhizus Erosus (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Pachyrrhizus Erosus (Plant) Rel Props:Source_db:npass_chem_all