Irisolidone
PubChem CID: 5281781
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| Compound Synonyms | Irisolidone, 2345-17-7, 4'-O-Methyltectorigenin, 4'-Methoxytectorigenin, 5,7-dihydroxy-6-methoxy-3-(4-methoxyphenyl)chromen-4-one, 4'-O-Methoxytectorigenin, UNII-081ORX70ZR, 4H-1-Benzopyran-4-one, 5,7-dihydroxy-6-methoxy-3-(4-methoxyphenyl)-, 081ORX70ZR, Isoflavone, 5,7-dihydroxy-4',6-dimethoxy-, 5,7-Dihydroxy-6,4'-dimethoxyisoflavone, CHEBI:5972, 5,7-dihydroxy-6-methoxy-3-(4-methoxyphenyl)-4H-chromen-4-one, DTXSID30946104, 5,7-Dihydroxy-6-methoxy-3-(4-methoxyphenyl)-4H-1-benzopyran-4-one, 4'-O-Methyltectorigeni, CHEMBL265945, SCHEMBL1974327, DTXCID501374396, BCP33583, HY-N2412, LMPK12050384, AKOS037515268, FI74393, AC-34234, DA-64504, MS-24603, CS-0022613, E88606, Q27106953 |
|---|---|
| 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 | CC1C2CCCCC2CCC1C1CCCCC1 |
| Np Classifier Class | Isoflavones |
| Deep Smiles | COcccccc6))ccoccc6=O))cO)ccc6)O))OC |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | OC1C(C2CCCCC2)COC2CCCCC21 |
| Classyfire Subclass | O-methylated isoflavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 468.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,7-dihydroxy-6-methoxy-3-(4-methoxyphenyl)chromen-4-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H14O6 |
| Scaffold Graph Node Bond Level | O=c1c(-c2ccccc2)coc2ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VOOFPOMXNLNEOF-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.1176470588235294 |
| Logs | -3.624 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.575 |
| Synonyms | irisolidone, irisolidone (5,7-dihydroxy-6, 4'-dimethoxyisoflavone) |
| Esol Class | Soluble |
| Functional Groups | c=O, cO, cOC, coc |
| Compound Name | Irisolidone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 314.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 314.079 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 314.29 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.472499208695652 |
| Inchi | InChI=1S/C17H14O6/c1-21-10-5-3-9(4-6-10)11-8-23-13-7-12(18)17(22-2)16(20)14(13)15(11)19/h3-8,18,20H,1-2H3 |
| Smiles | COC1=CC=C(C=C1)C2=COC3=C(C2=O)C(=C(C(=C3)O)OC)O |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Isoflavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Iris Decora (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788172360481; ISBN:9788185042053 - 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 Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Iris Kashmiriana (Plant) Rel Props:Reference:ISBN:9788185042084 - 5. Outgoing r'ship
FOUND_INto/from Pueraria Montana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all