Irisolone
PubChem CID: 165103
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| Compound Synonyms | Irisolone, Nigricin, 3301-68-6, 4'-Hydroxy-5-methoxy-6,7-methylenedioxyisoflavone, UNII-076B48W589, IRISOLONE [MI], DTXSID50186646, 7-(4-hydroxyphenyl)-9-methoxy-[1,3]dioxolo[4,5-g]chromen-8-one, 8H-1,3-Dioxolo(4,5-g)(1)benzopyran-8-one, 7-(4-hydroxyphenyl)-9-methoxy-, 076B48W589, 7-(4-hydroxyphenyl)-9-methoxy-(1,3)dioxolo(4,5-g)chromen-8-one, SCHEMBL242540, CHEMBL486826, DTXCID90109137, LMPK12050387, Q27236268 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 74.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C(C2CCCCC2)CCC2CC3CCCC3CC21 |
| Np Classifier Class | Isoflavones |
| Deep Smiles | COccOCOc5ccc9c=O)cco6))cccccc6))O |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | OC1C(C2CCCCC2)COC2CC3OCOC3CC21 |
| Classyfire Subclass | Isoflav-2-enes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 495.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P80457 |
| Iupac Name | 7-(4-hydroxyphenyl)-9-methoxy-[1,3]dioxolo[4,5-g]chromen-8-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H12O6 |
| Scaffold Graph Node Bond Level | O=c1c(-c2ccccc2)coc2cc3c(cc12)OCO3 |
| Inchi Key | RSSZOUXCQUJNKL-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | irisolone |
| Esol Class | Soluble |
| Functional Groups | c1cOCO1, c=O, cO, cOC, coc |
| Compound Name | Irisolone |
| Exact Mass | 312.063 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 312.063 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 312.27 |
| 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 |
| Inchi | InChI=1S/C17H12O6/c1-20-17-14-12(6-13-16(17)23-8-22-13)21-7-11(15(14)19)9-2-4-10(18)5-3-9/h2-7,18H,8H2,1H3 |
| Smiles | COC1=C2C(=CC3=C1OCO3)OC=C(C2=O)C4=CC=C(C=C4)O |
| 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:9788185042053 - 2. Outgoing r'ship
FOUND_INto/from Iris Germanica (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/20077306 - 3. Outgoing r'ship
FOUND_INto/from Iris Kashmiriana (Plant) Rel Props:Reference:ISBN:9770972795006