Sweroside
PubChem CID: 161036
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| Compound Synonyms | Sweroside, 14215-86-2, (-)-Sweroside, UNII-I3YG76417O, CHEBI:80907, I3YG76417O, MFCD09954487, (3S,4R,4aS)-4-ethenyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-8-one, DTXSID70161955, 1,9-trans-9,5-cis-sweroside, 1H,3H-Pyrano[3,4-c]pyran-1-one, 5-ethenyl-6-(ss-D-glucopyranosyloxy)-4,4a,5,6-tetrahydro-, (4aS,5R,6S)-, 1H,3H-Pyrano[3,4-c]pyran-1-one, 5-ethenyl-6-(ss-D-glucopyranosyloxy)-4,4a,5,6-tetrahydro-, [4aS-(4aa,5ss,6a)]-, Sweroside (8CI), (-)-Sweroside, (4aS,5R,6S)-5-Ethenyl-6-(ss-D-glucopyranosyloxy)-4,4a,5,6-tetrahydro-1H,3H-pyrano[3,4-c]pyran-1-one, Sweroside (Standard), SCHEMBL307117, CHEMBL456137, MEGxp0_000813, DTXCID4084446, ACon0_001457, ACon1_000233, HY-N0806R, VSJGJMKGNMDJCI-ZASXJUAOSA-N, 1H,3H-PYRANO(3,4-C)PYRAN-1-ONE, 5-ETHENYL-6-(.BETA.-D-GLUCOPYRANOSYLOXY)-4,4A,5,6-TETRAHYDRO-, (4AS-(4A.ALPHA.,5.BETA.,6.ALPHA.))-, HY-N0806, BDBM50279544, s9072, AKOS015960475, Sweroside, >=95% (LC/MS-ELSD), CCG-268134, FS73846, NCGC00180755-01, NCGC00180755-03, AC-11215, AC-35080, AS-56077, DA-58207, CS-0009811, NS00094766, W0022, C17071, BRD-K31299876-001-01-5, Q27151406, 1H,3H-PYRANO(3,4-C)PYRAN-1-ONE, 5-ETHENYL-6-(.BETA.-D-GLUCOPYRANOSYLOXY)-4,4A,5,6-TETRAHYDRO-, (4AS,5R,6S)-, 1H,3H-PYRANO(3,4-C)PYRAN-1-ONE, 5-ETHENYL-6-(beta-D-GLUCOPYRANOSYLOXY)-4,4A,5,6-TETRAHYDRO-, (4AS,5R,6S)-, 1H,3H-Pyrano(3,4-c)pyran-1-one, 5-ethenyl-6-(beta-D-glucopyranosyloxy)-4,4a,5,6-tetrahydro-, (4aS-(4aalpha,5beta,6alpha))-, InChI=1/C16H22O9/c1-2-7-8-3-4-22-14(21)9(8)6-23-15(7)25-16-13(20)12(19)11(18)10(5-17)24-16/h2,6-8,10-13,15-20H,1,3-5H2/t7-,8+,10-,11-,12+,13-,15+,16+/m1/s1 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 135.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCCC2CC(CC3CCCCC3)CCC12 |
| Np Classifier Class | Secoiridoid monoterpenoids |
| Deep Smiles | C=C[C@H][C@@H]OC=C[C@H]6CCOC6=O)))))))))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | OC1OCCC2CC(OC3CCCCO3)OCC21 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 548.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Uniprot Id | n.a., P40763 |
| Iupac Name | (3S,4R,4aS)-4-ethenyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-8-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Target Id | NPT38 |
| Xlogp | -0.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H22O9 |
| Scaffold Graph Node Bond Level | O=C1OCCC2CC(OC3CCCCO3)OC=C12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VSJGJMKGNMDJCI-ZASXJUAOSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6875 |
| Logs | -1.181 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.057 |
| Synonyms | sweroside |
| Esol Class | Very soluble |
| Functional Groups | C=CC, CO, COC(=O)C1=CO[C@@H](O[C@@H](C)OC)CC1 |
| Compound Name | Sweroside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 358.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 358.126 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 358.34 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -1.2181265999999997 |
| Inchi | InChI=1S/C16H22O9/c1-2-7-8-3-4-22-14(21)9(8)6-23-15(7)25-16-13(20)12(19)11(18)10(5-17)24-16/h2,6-8,10-13,15-20H,1,3-5H2/t7-,8+,10-,11-,12+,13-,15+,16+/m1/s1 |
| Smiles | C=C[C@@H]1[C@@H]2CCOC(=O)C2=CO[C@H]1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Acacia Aulacocarpa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Ambrosia Artemisiifolia (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Andrographis Macrobotrys (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Anemone Flaccida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Ardisia Neriifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Aspidosperma Subincanum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Brassica Rapa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Carapichea Ipecacuanha (Plant) Rel Props:Reference:ISBN:9788172362089; ISBN:9788185042145 - 9. Outgoing r'ship
FOUND_INto/from Catharanthus Roseus (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788185042084 - 10. Outgoing r'ship
FOUND_INto/from Celtis Australis (Plant) Rel Props:Source_db:npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Cornus Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Cryptocarya Aschersoniana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Dipsacus Asper (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Dipsacus Asperoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Dipsacus Inermis (Plant) Rel Props:Reference:ISBN:9788185042145 - 16. Outgoing r'ship
FOUND_INto/from Eupatorium Argentinum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Euphorbia Hirta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Fagraea Fragrans (Plant) Rel Props:Source_db:npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Flacourtia Indica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 20. Outgoing r'ship
FOUND_INto/from Gentiana Crassicaulis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 21. Outgoing r'ship
FOUND_INto/from Gentiana Dahurica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 22. Outgoing r'ship
FOUND_INto/from Gentiana Kurroo (Plant) Rel Props:Reference:ISBN:9780387706375 - 23. Outgoing r'ship
FOUND_INto/from Gentiana Lutea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 24. Outgoing r'ship
FOUND_INto/from Gentiana Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 25. Outgoing r'ship
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FOUND_INto/from Gentiana Scabra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 28. Outgoing r'ship
FOUND_INto/from Gentiana Straminea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 29. Outgoing r'ship
FOUND_INto/from Gentiana Triflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 30. Outgoing r'ship
FOUND_INto/from Guatteria Boliviana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 31. Outgoing r'ship
FOUND_INto/from Hemerocallis Fulva (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 32. Outgoing r'ship
FOUND_INto/from Juniperus Brevifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 33. Outgoing r'ship
FOUND_INto/from Leontice Leontopetalum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 34. Outgoing r'ship
FOUND_INto/from Lonicera Angustifolia (Plant) Rel Props:Reference:ISBN:9770972795006 - 35. Outgoing r'ship
FOUND_INto/from Lonicera Confusa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 36. Outgoing r'ship
FOUND_INto/from Lonicera Fulvotomentosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 37. Outgoing r'ship
FOUND_INto/from Lonicera Hypoglauca (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 38. Outgoing r'ship
FOUND_INto/from Lonicera Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 39. Outgoing r'ship
FOUND_INto/from Lonicera Macranthoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 40. Outgoing r'ship
FOUND_INto/from Lonicera Quinquelocularis (Plant) Rel Props:Reference:ISBN:9770972795006 - 41. Outgoing r'ship
FOUND_INto/from Menyanthes Trifoliata (Plant) Rel Props:Reference:ISBN:9788172362461; ISBN:9788185042138 - 42. Outgoing r'ship
FOUND_INto/from Patrinia Scabra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 43. Outgoing r'ship
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FOUND_INto/from Swertia Leducii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 51. Outgoing r'ship
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FOUND_INto/from Swertia Pseudochinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all