Irilone
PubChem CID: 5281779
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| Compound Synonyms | Irilone, 41653-81-0, Irolone, 5,4'-Dihydroxy-6,7-methylenedioxyisoflavone, CHEBI:5970, 9-hydroxy-7-(4-hydroxyphenyl)-[1,3]dioxolo[4,5-g]chromen-8-one, CHEMBL3527329, 3-(4-Hydroxyphenyl)-5-hydroxy-6,7-(methylenebisoxy)-4H-1-benzopyran-4-one, Irilone (isoflavone), FB3FTT7LYK, SCHEMBL12073700, DTXSID60415191, 9-hydroxy-7-(4-hydroxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromen-8-one, BDBM50088502, HY-N10172, LMPK12050383, AKOS040763532, FI12115, FS-8118, DA-54378, CS-0369126, Q6069737, 7-(4-Hydroxyphenyl)-9-oxidanyl-(1,3)dioxolo(4,5-g)chromen-8-one, 9-Hydroxy-7-(4-hydroxyphenyl)-8H-1,3-dioxolo[4,5-g]-1-benzopyran-8-one, 9-Hydroxy-7-(4-hydroxyphenyl)-8H-1,3-dioxolo[4,5-g][1]benzopyran-8-one, 8H-1,3-Dioxolo[4,5-g][1]benzopyran-8-one, 9-hydroxy-7-(4-hydroxyphenyl)-, 9-Hydroxy-7-(4-hydroxyphenyl)-8H-1,3-dioxolo[4,5-g][1]benzopyran-8-one, 9CI |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 85.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C(C2CCCCC2)CCC2CC3CCCC3CC21 |
| Np Classifier Class | Isoflavones |
| Deep Smiles | Occcccc6))ccoccc6=O))cO)ccc6)OCO5 |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Isoflavonoids |
| Description | Constituent of Trifolium pratense (red clover). Irilone is found in tea and herbs and spices. |
| Scaffold Graph Node Level | OC1C(C2CCCCC2)COC2CC3OCOC3CC21 |
| Classyfire Subclass | Isoflav-2-enes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 481.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | O60656, P22309, Q9HAW7, Q9HAW9, Q9HAW8, P06401 |
| Iupac Name | 9-hydroxy-7-(4-hydroxyphenyl)-[1,3]dioxolo[4,5-g]chromen-8-one |
| Prediction Hob | 1.0 |
| Class | Isoflavonoids |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Target Id | NPT903, NPT703, NPT901, NPT695, NPT699 |
| Xlogp | 2.8 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Isoflav-2-enes |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H10O6 |
| Scaffold Graph Node Bond Level | O=c1c(-c2ccccc2)coc2cc3c(cc12)OCO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NUGRQNBDTZWXTP-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.0625 |
| Logs | -3.867 |
| Rotatable Bond Count | 1.0 |
| State | Solid |
| Logd | 2.559 |
| Synonyms | 5,4'-Dihydroxy-6,7-methylenedioxyisoflavone, 9-Hydroxy-7-(4-hydroxyphenyl)-8H-1,3-dioxolo[4,5-g]-1-benzopyran-8-one, 9-Hydroxy-7-(4-hydroxyphenyl)-8H-1,3-dioxolo[4,5-g][1]benzopyran-8-one, 9CI, Irilone, Irolone, 9-Hydroxy-7-(4-hydroxyphenyl)-8H-1,3-dioxolo[4,5-g][1]benzopyran-8-one, 9ci, irilone |
| Substituent Name | Hydroxyisoflavonoid, Isoflavone, Chromone, 1-benzopyran, Benzopyran, Benzodioxole, Pyranone, Phenol, Benzenoid, Pyran, Monocyclic benzene moiety, Heteroaromatic compound, Vinylogous acid, Oxacycle, Organoheterocyclic compound, Ether, Acetal, Hydrocarbon derivative, Organooxygen compound, Aromatic heteropolycyclic compound |
| Esol Class | Soluble |
| Functional Groups | c1cOCO1, c=O, cO, coc |
| Compound Name | Irilone |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 298.048 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 298.048 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 298.25 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -3.4465318181818185 |
| Inchi | InChI=1S/C16H10O6/c17-9-3-1-8(2-4-9)10-6-20-11-5-12-16(22-7-21-12)15(19)13(11)14(10)18/h1-6,17,19H,7H2 |
| Smiles | C1OC2=C(O1)C(=C3C(=C2)OC=C(C3=O)C4=CC=C(C=C4)O)O |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Isoflavones |
| Np Classifier Superclass | Isoflavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Iris Domestica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Iris Germanica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Iris Kashmiriana (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788172362300 - 4. Outgoing r'ship
FOUND_INto/from Iris Tectorum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Trifolium Pratense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Trigonella Foenum-Graecum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all