Cichoriin
PubChem CID: 442101
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| Compound Synonyms | Cichoriin, 531-58-8, Cichorioside, UNII-5T3VO03BTR, 5T3VO03BTR, CICHORIN, 6-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one, 7-(beta-D-Glucopyranosyloxy)-6-hydroxy-2H-1-benzopyran-2-one, CICHORIIN [MI], DTXSID50201181, 6-HYDROXY-7-GLUCO-COUMARIN, 6,7-DIHYDROXYCOUMARIN 7-GLUCOSIDE, 2H-1-Benzopyran-2-one, 7-(beta-D-glucopyranosyloxy)-6-hydroxy-, C09206, 6-HYDROXY-7-(.BETA.-D-GLUCOPYRANOSYLOXY)COUMARIN, 6-hydroxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one, AC1L9C8T, 6-hydroxy-7-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxychromen-2-one, CHEBI:3693, SCHEMBL1536006, DTXCID50123672, HY-N8599, MSK169493, AKOS040761498, DA-72212, MS-25181, XC163782, CS-0148691, NS00094719, E88584, 6-HYDROXY-7-(BETA-D-GLUCOPYRANOSYLOXY)COUMARIN, Q27106168, 2H-1-Benzopyran-2-one,7-(b-D-glucopyranosyloxy)-6-hydroxy- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 146.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC2CCC(CC3CCCCC3)CC2C1 |
| Np Classifier Class | Simple coumarins |
| Deep Smiles | OC[C@H]O[C@@H]Occcoc=O)ccc6cc%10O))))))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Coumarins and derivatives |
| Scaffold Graph Node Level | OC1CCC2CCC(OC3CCCCO3)CC2O1 |
| Classyfire Subclass | Coumarin glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 495.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 6-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | -0.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H16O9 |
| Scaffold Graph Node Bond Level | O=c1ccc2ccc(OC3CCCCO3)cc2o1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WNBCMONIPIJTSB-TVKJYDDYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.4 |
| Logs | -5.758 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.096 |
| Synonyms | cichoriin, cichorioside |
| Esol Class | Very soluble |
| Functional Groups | CO, c=O, cO, cO[C@@H](C)OC, coc |
| Compound Name | Cichoriin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 340.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 340.079 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 340.28 |
| 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 | -0.6110941333333337 |
| Inchi | InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-4-8-6(3-7(9)17)1-2-11(18)22-8/h1-4,10,12-17,19-21H,5H2/t10-,12-,13+,14-,15-/m1/s1 |
| Smiles | C1=CC(=O)OC2=CC(=C(C=C21)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)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 | Coumarins |
- 1. Outgoing r'ship
FOUND_INto/from Agathosma Scaberula (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Althaea Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Aniba Duckei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Balanophora Harlandii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Centaurea Calcitrapa (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 6. Outgoing r'ship
FOUND_INto/from Cichorium Intybus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Conyza Bonariensis (Plant) Rel Props:Source_db:npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Dictamnus Gymnostylis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Euphorbia Biglandulosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Fraxinus Ornus (Plant) Rel Props:Reference:ISBN:9788172360481 - 11. Outgoing r'ship
FOUND_INto/from Isodon Gesneroides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Lactuca Virosa (Plant) Rel Props:Reference:ISBN:9780387706375 - 13. Outgoing r'ship
FOUND_INto/from Lupinus Cosentinii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Nama Johnstonii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Polemonium Caeruleum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Sonchus Oleraceus (Plant) Rel Props:Reference:ISBN:9780387706375 - 17. Outgoing r'ship
FOUND_INto/from Sophora Davidii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Strychnos Ledermannii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Viburnum Davidii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 20. Outgoing r'ship
FOUND_INto/from Virola Sebifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all