Irisflorentin
PubChem CID: 170569
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| Compound Synonyms | Irisflorentin, 41743-73-1, 9-methoxy-7-(3,4,5-trimethoxyphenyl)-[1,3]dioxolo[4,5-g]chromen-8-one, CHEBI:81410, DTXSID60194575, 5,3',4',5'-Tetramethoxy-6,7-methylenedioxyisoflavone, 9-Methoxy-7-(3,4,5-trimethoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromen-8-one, 8H-1,3-Dioxolo(4,5-g)(1)benzopyran-8-one, 9-methoxy-7-(3,4,5-trimethoxyphenyl)-, 9-Methoxy-7-(3,4,5-trimethoxyphenyl)-8H-1,3-dioxolo(4,5-g)(1)benzopyran-8-one, 9-Methoxy-7-(3,4,5-trimethoxyphenyl)-8H-1,3-dioxolo[4,5-g][1]benzopyran-8-one, Irisflorentine, Irisfloretin, 9-methoxy-7-(3,4,5-trimethoxyphenyl)-(1,3)dioxolo(4,5-g)chromen-8-one, 8H-1,3-Dioxolo[4,5-g][1]benzopyran-8-one, 9-methoxy-7-(3,4,5-trimethoxyphenyl)-, MFCD02183467, JHL5KQ3BWA, Irisflorentin (Standard), CHEMBL487216, HY-N0268R, DTXCID00117066, HY-N0268, LMPK12050419, s9053, AKOS015896764, CCG-268476, FI73921, AC-34062, AS-56483, DA-64503, CS-0008287, I1063, C17958, AO-656/21226003, Q27155343 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 81.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C(C2CCCCC2)CCC2CC3CCCC3CC21 |
| Np Classifier Class | Isoflavones |
| Deep Smiles | COcccccc6OC)))OC))))ccoccc6=O))cOC))ccc6)OCO5 |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | OC1C(C2CCCCC2)COC2CC3OCOC3CC21 |
| Classyfire Subclass | O-methylated isoflavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 593.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P80457 |
| Iupac Name | 9-methoxy-7-(3,4,5-trimethoxyphenyl)-[1,3]dioxolo[4,5-g]chromen-8-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H18O8 |
| Scaffold Graph Node Bond Level | O=c1c(-c2ccccc2)coc2cc3c(cc12)OCO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RISXUTCDCPHJFQ-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.25 |
| Logs | -4.166 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.818 |
| Synonyms | irisflorentin |
| Esol Class | Moderately soluble |
| Functional Groups | c1cOCO1, c=O, cOC, coc |
| Compound Name | Irisflorentin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 386.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 386.1 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 386.4 |
| 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 | -3.6449643428571443 |
| Inchi | InChI=1S/C20H18O8/c1-22-13-5-10(6-14(23-2)18(13)24-3)11-8-26-12-7-15-19(28-9-27-15)20(25-4)16(12)17(11)21/h5-8H,9H2,1-4H3 |
| Smiles | COC1=CC(=CC(=C1OC)OC)C2=COC3=CC4=C(C(=C3C2=O)OC)OCO4 |
| Nring | 4.0 |
| 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 Belamcanda Chinensis (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Iris Dichotoma (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Iris Domestica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Iris Hookeriana (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788185042138 - 5. Outgoing r'ship
FOUND_INto/from Iris Kemaonensis (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788185042138 - 6. Outgoing r'ship
FOUND_INto/from Lantana Camara (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all