Isomangiferin
PubChem CID: 5318597
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| Compound Synonyms | Isomangiferin, 24699-16-9, 9H-Xanthen-9-one, 4-beta-D-glucopyranosyl-1,3,6,7-tetrahydroxy-, CHEBI:80840, DTXSID30179435, (1S)-1,5-anhydro-1-(1,3,6,7-tetrahydroxy-9-oxo-9H-xanthen-4-yl)-D-glucitol, 1,3,6,7-Tetrahydroxy-4-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)-9H-xanthen-9-one, 4-beta-d-glucopyranosyl-1,3,6,7-tetrahydroxy-9h-xanthen-9-one, 4-Glucosyl-1,3,6,7-tetrahydroxyxanthone, MFCD00238624, Isomangiferin (Standard), 4-b-D-Glucopyranosyl-1,3,6,7-tetrahydroxy-9H-xanthen-9-one, 9CI, JJ747C4BW7, SCHEMBL20597612, HY-N0772R, DTXCID60101926, 9H-Xanthen-9-one, 4-ss-D-glucopyranosyl-1,3,6,7-tetrahydroxy-, HY-N0772, MSK175227, AKOS024465129, CS-4662, FI65501, AC-35047, AS-77281, DA-54432, 4-C-Glucosyl-1,3,6,7-tetrahydroxyxanthone, C16979, Q27151338, Isomangiferin1,3,6,7-Tetrahydroxy-4-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)-9H-xanthen-9-one, 4-beta-d-glucopyranosyl-1,3,6,7-tetrahydroxy-9h-xanthen-9-one, 4-Glucosyl-1,3,6,7-tetrahydroxyxanthone |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 197.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C2CCCCC2CC2C(C3CCCCC3)CCCC12 |
| Np Classifier Class | Plant xanthones |
| Deep Smiles | OC[C@H]O[C@H][C@@H][C@H][C@@H]6O))O))O))ccO)cccc6occcO)ccc6c%10=O))))O))))))))O |
| Heavy Atom Count | 30.0 |
| Classyfire Class | Benzopyrans |
| Scaffold Graph Node Level | OC1C2CCCCC2OC2C(C3CCCCO3)CCCC12 |
| Classyfire Subclass | 1-benzopyrans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 646.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 1,3,6,7-tetrahydroxy-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthen-9-one |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | -0.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C19H18O11 |
| Scaffold Graph Node Bond Level | O=c1c2ccccc2oc2c(C3CCCCO3)cccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CDYBOKJASDEORM-HBVDJMOISA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.3157894736842105 |
| Rotatable Bond Count | 2.0 |
| Synonyms | isomangiferin |
| Esol Class | Soluble |
| Functional Groups | CO, COC, c=O, cO, coc |
| Compound Name | Isomangiferin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 422.085 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 422.085 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 422.3 |
| 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 | -2.7852537333333336 |
| Inchi | InChI=1S/C19H18O11/c20-4-11-15(26)16(27)17(28)19(30-11)13-9(24)2-8(23)12-14(25)5-1-6(21)7(22)3-10(5)29-18(12)13/h1-3,11,15-17,19-24,26-28H,4H2/t11-,15-,16+,17-,19+/m1/s1 |
| Smiles | C1=C2C(=CC(=C1O)O)OC3=C(C2=O)C(=CC(=C3[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Xanthones |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Nevadense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Alseodaphne Corneri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Anemarrhena Asphodeloides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Annona Impressivenia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Bersama Yangambiensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Castanopsis Sclerophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Conocephalum Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Cordylanthus Kingii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Cratoxylum Formosum (Plant) Rel Props:Reference:ISBN:9788172362133; ISBN:9788185042138 - 10. Outgoing r'ship
FOUND_INto/from Croton Cumingii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Cystopteris Fragilis (Plant) Rel Props:Reference:ISBN:9788185042145 - 12. Outgoing r'ship
FOUND_INto/from Disynaphia Halimifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Doodia Picta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Eragrostis Viscosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Eucommia Ulmoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Forsteronia Refracta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Fridericia Chica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Grewia Mollis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Gymnocarpium Robertianum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 20. Outgoing r'ship
FOUND_INto/from Heliotropium Floridum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 21. Outgoing r'ship
FOUND_INto/from Heterotheca Grandiflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 22. Outgoing r'ship
FOUND_INto/from Hovenia Acerba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 23. Outgoing r'ship
FOUND_INto/from Hypericum Sampsonii (Plant) Rel Props:Reference:ISBN:9788185042138 - 24. Outgoing r'ship
FOUND_INto/from Hypericum Sikokumontanum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 25. Outgoing r'ship
FOUND_INto/from Iris Domestica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 26. Outgoing r'ship
FOUND_INto/from Iris Florentina (Plant) Rel Props:Reference:ISBN:9788185042114 - 27. Outgoing r'ship
FOUND_INto/from Juglans Nigra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 28. Outgoing r'ship
FOUND_INto/from Kaempferia Marginata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 29. Outgoing r'ship
FOUND_INto/from Kaunia Saltensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 30. Outgoing r'ship
FOUND_INto/from Mangifera Indica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 31. Outgoing r'ship
FOUND_INto/from Narcissus Concolor (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 32. Outgoing r'ship
FOUND_INto/from Nauclea Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 33. Outgoing r'ship
FOUND_INto/from Oncoba Echinata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 34. Outgoing r'ship
FOUND_INto/from Ostryopsis Davidiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 35. Outgoing r'ship
FOUND_INto/from Osyris Abyssinica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 36. Outgoing r'ship
FOUND_INto/from Polymnia Uvedalia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 37. Outgoing r'ship
FOUND_INto/from Pyrrosia Lingua (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 38. Outgoing r'ship
FOUND_INto/from Pyrrosia Petiolosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 39. Outgoing r'ship
FOUND_INto/from Pyrrosia Pseudocalvata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 40. Outgoing r'ship
FOUND_INto/from Pyrrosia Sheareri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 41. Outgoing r'ship
FOUND_INto/from Pyrrosia Tricuspis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 42. Outgoing r'ship
FOUND_INto/from Rhynchosia Suaveolens (Plant) Rel Props:Reference:ISBN:9788185042138 - 43. Outgoing r'ship
FOUND_INto/from Ruta Pinnata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 44. Outgoing r'ship
FOUND_INto/from Salvia Dorrii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 45. Outgoing r'ship
FOUND_INto/from Sophora Angustifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 46. Outgoing r'ship
FOUND_INto/from Stevia Polycephala (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 47. Outgoing r'ship
FOUND_INto/from Teucrium Depressum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 48. Outgoing r'ship
FOUND_INto/from Thymus Piperella (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 49. Outgoing r'ship
FOUND_INto/from Trichilia Rubescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all