Tectoridin
PubChem CID: 5281810
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| Compound Synonyms | Tectoridin, 611-40-5, Shekanin, 4',5-Dihydro-6-methoxy-7-(o-glucoside)isoflavone, CHEBI:9428, BRN 0068384, Tectoridin (7CI,8CI), UNII-968X515NZH, 968X515NZH, TECTORIDIN [MI], TECTORIGENIN-7-GLUCOSIDE, DTXSID70209982, 4-18-00-03312 (Beilstein Handbook Reference), Tectorigenin 7-O-beta-D-glucopyranoside, TECTORIGENIN 7-O-.BETA.-D-GLUCOPYRANOSIDE, 5-Hydroxy-3-(4-hydroxyphenyl)-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-(4-hydroxyphenyl)-6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one, 5-hydroxy-3-(4-hydroxyphenyl)-6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one, 5-hydroxy-3-(4-hydroxyphenyl)-6-methoxy-4-oxo-4H-1-benzopyran-7-yl beta-D-glucopyranoside, 7-(beta-D-Glucopyranosyloxy)-5-hydroxy-3-(4-hydroxyphenyl)-6-methoxy-4H-1-benzopyran-4-one, 4H-1-Benzopyran-4-one, 7-(.beta.-D-glucopyranosyloxy)-5-hydroxy-3-(4-hydroxyphenyl)-6-methoxy-, Tectorigenin 7-glucoside, 5-hydroxy-3-(4-hydroxyphenyl)-6-methoxy-7-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl)oxy-chromen-4-one, 4H-1-Benzopyran-4-one, 7-(beta-D-glucopyranosyloxy)-5-hydroxy-3-(4-hydroxyphenyl)-6-methoxy-, Tectoridin (Standard), SCHEMBL241734, CHEMBL520214, HY-N0791R, DTXCID20132473, HY-N0791, BDBM50540975, MFCD01662715, AKOS015897164, CCG-269367, MT08139, BS-17204, CS-0009803, S3818, T3724, Q10860610, 7-(b-D-Glucopyranosyloxy)-5-hydroxy-3-(4-hydroxyphenyl)-6-methoxy-4H-1-benzopyran-4-one, Shekanin |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 175.0 |
| 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))))cccccc6))O))))))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 33.0 |
| Classyfire Class | Isoflavonoids |
| Description | A polyphenol metabolite detected in biological fluids [PhenolExplorer] |
| Scaffold Graph Node Level | OC1C(C2CCCCC2)COC2CC(OC3CCCCO3)CCC21 |
| Classyfire Subclass | Isoflavonoid o-glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 721.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Uniprot Id | P80457, P08236 |
| Iupac Name | 5-hydroxy-3-(4-hydroxyphenyl)-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 | C22H22O11 |
| Scaffold Graph Node Bond Level | O=c1c(-c2ccccc2)coc2cc(OC3CCCCO3)ccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CNOURESJATUGPN-UDEBZQQRSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.3181818181818182 |
| Logs | -4.013 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.754 |
| Synonyms | shekanin, tectoridin, tectorigenin-7-o-glucoside |
| Esol Class | Soluble |
| Functional Groups | CO, c=O, cO, cOC, cO[C@@H](C)OC, coc |
| Compound Name | Tectoridin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 462.116 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 462.116 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 462.4 |
| 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 | -2.7609112787878796 |
| Inchi | InChI=1S/C22H22O11/c1-30-21-13(32-22-20(29)19(28)17(26)14(7-23)33-22)6-12-15(18(21)27)16(25)11(8-31-12)9-2-4-10(24)5-3-9/h2-6,8,14,17,19-20,22-24,26-29H,7H2,1H3/t14-,17-,19+,20-,22-/m1/s1 |
| Smiles | COC1=C(C=C2C(=C1O)C(=O)C(=CO2)C3=CC=C(C=C3)O)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 Astragalus Wiedemannianus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Belamcanda Chinensis (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Bertya Dimerostigma (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Brassica Rapa (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/15022720 - 5. Outgoing r'ship
FOUND_INto/from Dalbergia Sissoo (Plant) Rel Props:Reference:ISBN:9788171360536; ISBN:9788172360481; ISBN:9788172363178; ISBN:9788185042114 - 6. Outgoing r'ship
FOUND_INto/from Dalbergia Volubilis (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788172360481; ISBN:9788185042084 - 7. Outgoing r'ship
FOUND_INto/from Delphinium Barbeyi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Iris Dichotoma (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Iris Domestica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Iris Germanica (Plant) Rel Props:Reference:ISBN:9788172360481; ISBN:9788185042084 - 11. Outgoing r'ship
FOUND_INto/from Iris Kemaonensis (Plant) Rel Props:Reference:ISBN:9770972795006 - 12. Outgoing r'ship
FOUND_INto/from Iris Milesii (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788185042138 - 13. Outgoing r'ship
FOUND_INto/from Iris Tectorum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Maackia Amurensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Polygonatum Odoratum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Psammosilene Tunicoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Pueraria Montana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all