Matairesinoside
PubChem CID: 486612
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| Compound Synonyms | Matairesinoside, 23202-85-9, (-)-Matairesinoside, (3R,4R)-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-[[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]oxolan-2-one, CHEBI:132820, (3R,4S)-3-[[4-(beta-D-Glucopyranosyloxy)-3-methoxyphenyl]methyl]-4,5-dihydro-4-[(4-hydroxy-3-methoxyphenyl)methyl]furan-2(3H)-one, 2(3H)-Furanone, 3-((4-(b-D-glucopyranosyloxy)-3-methoxyphenyl)methyl)dihydro-4-((4-hydroxy-3-methoxyphenyl)methyl)-, (3R,4R)-, 4-({(3R,4R)-4-[(4-hydroxy-3-methoxyphenyl)methyl]-2-oxooxolan-3-yl}methyl)-2-methoxyphenyl beta-D-glucopyranoside, (3R,4R)-4-((4-hydroxy-3-methoxyphenyl)methyl)-3-((3-methoxy-4-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyphenyl)methyl)oxolan-2-one, 2(3H)-Furanone, 3-[[4-(b-D-glucopyranosyloxy)-3-methoxyphenyl]methyl]dihydro-4-[(4-hydroxy-3-methoxyphenyl)methyl]-, (3R,4R)-, 4-(((3R,4R)-4-((4-hydroxy-3-methoxyphenyl)methyl)-2-oxooxolan-3-yl)methyl)-2-methoxyphenyl beta-D-glucopyranoside, XRE59W9FDD, CHEMBL459834, SCHEMBL4359082, (-)-Matairesinol 4-O-glucoside, DTXSID80177784, HY-N7996, AKOS040762029, DA-55250, MS-29651, XM161785, CS-0138940, D85073, (-)-Matairesinol 4-O-glucoside, (3R,4R)-3-[[4-(?-D-Glucopyranosyloxy)-3-methoxyphenyl]methyl]dihydro-4-[(4-hydroxy-3-methoxyphenyl)me thyl]-2(3H)-furanone, (3R,4R)-3-[[4-(beta-D-Glucopyranosyloxy)-3-methoxyphenyl]methyl]dihydro-4-[(4-hydroxy-3-methoxyphenyl)methyl]-2(3H)-furanone, (3R,4R)-4-(4-Hydroxy-3-methoxybenzyl)-3-(3-methoxy-4-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)benzyl)dihydrofuran-2(3H)-one, (3R,4R)-4-(4-hydroxy-3-methoxybenzyl)-3-(3-methoxy-4-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)benzyl)dihydrofuran-2(3H)-one, (3R,4R)-4-[(4-hydroxy-3-methoxy-phenyl)methyl]-3-[[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]methyl]tetrahydrofuran-2-one, (3R,4R)-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-[(3-methoxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl]oxolan-2-one, 2(3H)-Furanone, 3-[[4-(beta-D-glucopyranosyloxy)-3-methoxyphenyl]methyl]dihydro-4-[(4-hydroxy-3-methoxyphenyl)methyl]-, (3R,4R)-, 2(3H)-Furanone, 3-[[4-(beta-D-glucopyranosyloxy)-3-methoxyphenyl]methyl]dihydro-4-[(4-hydroxy-3-methoxyphenyl)methyl]-, (3R-trans)-, 882-545-1 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 164.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC(CC2CCCCC2)C1CC1CCC(CC2CCCCC2)CC1 |
| Np Classifier Class | Dibenzylbutyrolactone lignans |
| Deep Smiles | OC[C@H]O[C@@H]Occcccc6OC))))C[C@H]C=O)OC[C@@H]5Ccccccc6)OC)))O)))))))))))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 37.0 |
| Classyfire Class | Lignan glycosides |
| Scaffold Graph Node Level | OC1OCC(CC2CCCCC2)C1CC1CCC(OC2CCCCO2)CC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 737.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (3R,4R)-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-[[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]oxolan-2-one |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lignans, neolignans and related compounds |
| Xlogp | 1.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C26H32O11 |
| Scaffold Graph Node Bond Level | O=C1OCC(Cc2ccccc2)C1Cc1ccc(OC2CCCCO2)cc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AAGCATAPYOEULE-LHHMAMHXSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5 |
| Logs | -3.377 |
| Rotatable Bond Count | 9.0 |
| Logd | 1.039 |
| Synonyms | matairesinoside |
| Esol Class | Soluble |
| Functional Groups | CO, COC(C)=O, cO, cOC, cO[C@@H](C)OC |
| Compound Name | Matairesinoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 520.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 520.194 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 520.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -3.633092200000002 |
| Inchi | InChI=1S/C26H32O11/c1-33-19-9-13(3-5-17(19)28)7-15-12-35-25(32)16(15)8-14-4-6-18(20(10-14)34-2)36-26-24(31)23(30)22(29)21(11-27)37-26/h3-6,9-10,15-16,21-24,26-31H,7-8,11-12H2,1-2H3/t15-,16+,21+,22+,23-,24+,26+/m0/s1 |
| Smiles | COC1=C(C=CC(=C1)C[C@H]2COC(=O)[C@@H]2CC3=CC(=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC)O |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Lignans |
- 1. Outgoing r'ship
FOUND_INto/from Acacia Kempeana (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Aframomum Sulcatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Alhagi Persarum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Arctium Lappa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Baillonella Toxisperma (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Castanopsis Cuspidata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Centaurea Cana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Cirsium Arvense (Plant) Rel Props:Source_db:npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Daphne Feddei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Decaisnea Fargesii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Dendrobium Crepidatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Dendrobium Thyrsiflorum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Diospyros Buxifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Forsythia Suspensa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Forsythia Viridissima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Glycosmis Chlorosperma (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Hymenaea Courbaril (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Laburnum Watereri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Montanoa Guatemalensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 20. Outgoing r'ship
FOUND_INto/from Myrica Gale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 21. Outgoing r'ship
FOUND_INto/from Polygonatum Stenophyllum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 22. Outgoing r'ship
FOUND_INto/from Pteris Pacifica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 23. Outgoing r'ship
FOUND_INto/from Rosa Canina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 24. Outgoing r'ship
FOUND_INto/from Saussurea Salicifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 25. Outgoing r'ship
FOUND_INto/from Senecio Variabilis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 26. Outgoing r'ship
FOUND_INto/from Stachys Sylvatica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 27. Outgoing r'ship
FOUND_INto/from Styrax Perkinsiae (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 28. Outgoing r'ship
FOUND_INto/from Sutherlandia Frutescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 29. Outgoing r'ship
FOUND_INto/from Symplocos Caudata (Plant) Rel Props:Source_db:npass_chem_all - 30. Outgoing r'ship
FOUND_INto/from Symplocos Setchuensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 31. Outgoing r'ship
FOUND_INto/from Teucrium Lanigerum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 32. Outgoing r'ship
FOUND_INto/from Trachelospermum Asiaticum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 33. Outgoing r'ship
FOUND_INto/from Trachelospermum Axillare (Plant) Rel Props:Reference:ISBN:9788185042145 - 34. Outgoing r'ship
FOUND_INto/from Trachelospermum Jasminoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all