Iridin
PubChem CID: 5281777
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| Compound Synonyms | Iridin, 491-74-7, UNII-6NTS007OHQ, 6NTS007OHQ, CHEBI:5963, Spectrum_000619, SpecPlus_000143, Spectrum2_000198, Spectrum3_000192, DTXSID80197689, irigenin 7-O-beta-D-glucopyranoside, 5-hydroxy-3-(3-hydroxy-4,5-dimethoxyphenyl)-6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one, Irigenin 7-O-glucoside, 4H-1-Benzopyran-4-one, 7-(beta-D-glucopyranosyloxy)-5-hydroxy-3-(3-hydroxy-4,5-dimethoxyphenyl)-6-methoxy-, 5-hydroxy-3-(3-hydroxy-4,5-dimethoxyphenyl)-6-methoxy-4-oxo-4H-1-benzopyran-7-yl beta-D-glucopyranoside, 5-HYDROXY-3-(3-HYDROXY-4,5-DIMETHOXYPHENYL)-6-METHOXY-7-((2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL)OXYCHROMEN-4-ONE, Irisin, Iridin (Standard), MFCD28166495, Spectrum4_001510, Spectrum5_000279, BSPBio_001743, KBioGR_002179, KBioSS_001099, SPECTRUM200793, DivK1c_006239, SCHEMBL243567, SPBio_000155, CHEMBL487014, HY-N3011R, KBio1_001183, KBio2_001099, KBio2_003667, KBio2_006235, KBio3_001243, DTXCID90120180, 5-hydroxy-3-(3-hydroxy-4,5-dimethoxyphenyl)-6-methoxy-7-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-4H-chromen-4-one, 5-hydroxy-3-(3-hydroxy-4,5-dimethoxyphenyl)-6-methoxy-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one, HY-N3011, CCG-38404, MSK175403, AKOS030632867, MI59461, SDCCGMLS-0066463.P001, NCGC00179041-01, AC-34954, DA-64500, MS-29677, CS-0022925, NS00094805, Q419014, SR-05000002736, SR-05000002736-1, BRD-K22550622-001-02-7, BRD-K22550622-001-03-5, 5-hydroxy-3-(3-hydroxy-4,5-dimethoxy-phenyl)-6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one, Irigenin 7-glucoside, 7-(b-D-Glucopyranosyloxy)-5-hydroxy-3-(3-hydroxy-4,5-dimethoxyphenyl)-6-methoxychromen-4-one |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 194.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C(C2CCCCC2)CCC2CC(CC3CCCCC3)CCC21 |
| Np Classifier Class | Isoflavones |
| Deep Smiles | OC[C@H]O[C@@H]Occcoccc=O)c6cc%10OC)))O))))cccO)ccc6)OC)))OC)))))))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 37.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | OC1C(C2CCCCC2)COC2CC(OC3CCCCO3)CCC21 |
| Classyfire Subclass | Isoflavonoid o-glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 822.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Uniprot Id | P80457, Q9NPD5, Q9Y6L6 |
| Iupac Name | 5-hydroxy-3-(3-hydroxy-4,5-dimethoxyphenyl)-6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 0.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C24H26O13 |
| Scaffold Graph Node Bond Level | O=c1c(-c2ccccc2)coc2cc(OC3CCCCO3)ccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LNQCUTNLHUQZLR-OZJWLQQPSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.375 |
| Logs | -3.977 |
| Rotatable Bond Count | 7.0 |
| Logd | 0.98 |
| Synonyms | iridin, irigenin-7-o-glucoside |
| Esol Class | Soluble |
| Functional Groups | CO, c=O, cO, cOC, cO[C@@H](C)OC, coc |
| Compound Name | Iridin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 522.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 522.137 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 522.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -2.9309458000000013 |
| Inchi | InChI=1S/C24H26O13/c1-32-13-5-9(4-11(26)22(13)33-2)10-8-35-12-6-14(23(34-3)19(29)16(12)17(10)27)36-24-21(31)20(30)18(28)15(7-25)37-24/h4-6,8,15,18,20-21,24-26,28-31H,7H2,1-3H3/t15-,18-,20+,21-,24-/m1/s1 |
| Smiles | COC1=CC(=CC(=C1OC)O)C2=COC3=CC(=C(C(=C3C2=O)O)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Isoflavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Iris Dichotoma (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Iris Domestica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Iris Germanica (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:9788172360481; ISBN:9788185042084; ISBN:9788185042138 - 6. Outgoing r'ship
FOUND_INto/from Iris Milesii (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788185042138 - 7. Outgoing r'ship
FOUND_INto/from Iris Pseudacorus (Plant) Rel Props:Reference:ISBN:9780387706375 - 8. Outgoing r'ship
FOUND_INto/from Iris Tectorum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Iris Versicolor (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 10. Outgoing r'ship
FOUND_INto/from Juniperus Polycarpos (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788185042114 - 11. Outgoing r'ship
FOUND_INto/from Lantana Camara (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Scutellaria Baicalensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all