Sissotrin
PubChem CID: 5280781
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| Compound Synonyms | Sissotrin, 5928-26-7, 5-Hydroxyl ononin, Sissotrin [MI], biochanin A 7-O-beta-D-glucoside, Biochanin A glucoside, Biochanin A 7-glucoside, 2F2SK16U1X, 5-hydroxy-3-(4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one, CHEBI:28751, biochanin A-7-O-glucoside, 5-hydroxy-3-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl beta-D-glucopyranoside, Biochanin A-beta-D-glucoside, 4H-1-Benzopyran-4-one, 7-(.beta.-D-glucopyranosyloxy)-5-hydroxy-3-(4-methoxyphenyl)-, 5-hydroxy-3-(4-methoxyphenyl)-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-methoxyphenyl)-7-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one, UNII-2F2SK16U1X, Biochanin A 7-o-beta-glucoside, NSC-289565, Biochanin A 7-beta-D-glucopyranoside, starbld0009535, C05376, Sissotrin, ~95% (TLC), MEGxp0_000435, BIOCHANIN 7-O-GLUCOSIDE, Biochanin A-.beta.-D-glucoside, BIOCHANINA-7-O-GLUCOSIDE, CHEMBL3426809, ACon1_000323, LFEUICHQZGNOHD-RECXWPGBSA-N, HY-N1240, Sissotrin, Biochanin A-7-O-glucoside, STL564636, AKOS030490964, FB65335, FS-8845, NSC 289565, 4H-1-Benzopyran-4-one, 7-(beta-D-glucopyranosyloxy)-5-hydroxy-3-(4-methoxyphenyl)-, 7-(beta-D-Glucopyranosyloxy)-5-hydroxy-3-(4-methoxyphenyl)-4H-1-benzopyran-4-one, NCGC00169186-01, BIOCHANIN A 7-O-.BETA.-GLUCOSIDE, CS-0016641, BIOCHANIN A 7-.BETA.-D-GLUCOPYRANOSIDE, G90316, BRD-K07506390-001-01-0, Q23372518, 5-Hydroxy-3-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl .beta.-D-glucopyranoside, 7-(.BETA.-D-GLUCOPYRANOSYLOXY)-5-HYDROXY-3-(4-METHOXYPHENYL)-4H-1-BENZOPYRAN-4-ONE |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 155.0 |
| Hydrogen Bond Donor Count | 5.0 |
| 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]OcccO)ccc6)occc6=O))cccccc6))OC)))))))))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 32.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | OC1C(C2CCCCC2)COC2CC(OC3CCCCO3)CCC21 |
| Classyfire Subclass | Isoflavonoid o-glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 690.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 5-hydroxy-3-(4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one |
| Prediction Hob | 1.0 |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 1.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C22H22O10 |
| Scaffold Graph Node Bond Level | O=c1c(-c2ccccc2)coc2cc(OC3CCCCO3)ccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LFEUICHQZGNOHD-RECXWPGBSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.3181818181818182 |
| Rotatable Bond Count | 5.0 |
| Synonyms | biochanin a 7-glucoside, biochanin a-7-o-glucoside, biochanin-a-7-o-glucoside, sissostrin, sissotrin, sissotrin (biochanin a-7- glucoside) |
| Esol Class | Soluble |
| Functional Groups | CO, c=O, cO, cOC, cO[C@@H](C)OC, coc |
| Compound Name | Sissotrin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 446.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 446.121 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 446.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.8997296000000006 |
| Inchi | InChI=1S/C22H22O10/c1-29-11-4-2-10(3-5-11)13-9-30-15-7-12(6-14(24)17(15)18(13)25)31-22-21(28)20(27)19(26)16(8-23)32-22/h2-7,9,16,19-24,26-28H,8H2,1H3/t16-,19-,20+,21-,22-/m1/s1 |
| Smiles | COC1=CC=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O |
| 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 Arctium Lappa (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/19609882 - 2. Outgoing r'ship
FOUND_INto/from Astragalus Membranaceus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Astragalus Mongholicus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Calicotome Villosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Cicer Arietinum (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 6. Outgoing r'ship
FOUND_INto/from Dalbergia Lanceolaria (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788172360481; ISBN:9788185042053 - 7. Outgoing r'ship
FOUND_INto/from Dalbergia Sissoides (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9780387706375; ISBN:9788172362300; ISBN:9788185042145 - 8. Outgoing r'ship
FOUND_INto/from Dalbergia Sissoo (Plant) Rel Props:Reference:ISBN:9788171360536 - 9. Outgoing r'ship
FOUND_INto/from Ipomoea Muricata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Murraya Exotica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Murraya Paniculata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Nasturtium Officinale (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/19609882 - 13. Outgoing r'ship
FOUND_INto/from Pueraria Lobata (Plant) Rel Props:Source_db:npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Pueraria Montana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all