Aucubin
PubChem CID: 91458
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| Compound Synonyms | Aucubin, 479-98-1, Aucuboside, rhinanthin, UNII-2G52GS8UML, EINECS 207-540-8, 2G52GS8UML, NSC 407293, MFCD00136026, Aucubine, Rhimantin, (1S,4aR,5S,7aS)-1,4a,5,7a-Tetrahydro-5-hydroxy-7-(hydroxymethyl)cyclopenta[c]pyran-1-yl beta-D-glucopyranoside, CHEBI:69796, 1,4a,5,7a-Tetrahydro-5-hydroxy-7-hydroxymethylcyclopenta(c)pyran-1-yl-beta-D-glucopyranoside, NSC-407293, (2S,3R,4S,5S,6R)-2-(((1S,4aR,5S,7aS)-5-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl)oxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol, aucubuside, (2S,3R,4S,5S,6R)-2-[[(1S,4aR,5S,7aS)-5-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol, Aucubin (Standard), Aucubin (Rhinanthin), AUCUBIN [MI], Aucubin, analytical standard, MLS002473252, SCHEMBL381032, CHEMBL514882, MEGxp0_001729, ACon1_002452, HY-N0664R, DTXSID60963965, RJWJHRPNHPHBRN-FKVJWERZSA-N, HMS3098B08, HY-N0664, s5459, AKOS015896774, CCG-267985, CS-5367, LMPR0102070006, MA08296, NCGC00169833-01, NCGC00169833-02, (1S-(1alpha,4aalpha,5alpha,7aalpha))-1,4a,5,7a-Tetrahydro-5-hydroxy-7-(hydroxymethyl)cyclopenta(c)pyran-1-yl-beta-D-glucopyranoside, (2S,3R,4S,5S,6R)-2-[[(1S,4aR,5S,7aS)-5-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol, AC-33938, AS-74899, SMR001397339, AUCUBIN (CONSTITUENT OF CHASTE TREE), C09771, AJ-292/21168052, Aucubin, primary pharmaceutical reference standard, Q418014, (1S,4?R,5S,7?S)-1-4?,5,7?-Tetrahydro-5-hydroxy-7-(hydroxymethyl)cyclopenta[c]pyran-1-yl ?-D-glucopyranoside, (1S,4AR,5S,7AS)-1,4A,5,7A-TETRAHYDRO-5-HYDROXY-7-(HYDROXYMETHYL)CYCLOPENTA(C)PYRAN-1-YL-.BETA.-D-GLUCOPYRANOSIDE, (1S,4AR,5S,7AS)-1,4A,5,7A-TETRAHYDRO-5-HYDROXY-7-(HYDROXYMETHYL)CYCLOPENTA(C)PYRAN-1-YL-beta-D-GLUCOPYRANOSIDE, (2S,3R,4S,5S,6R)-2-((1S,4aR,5R,7aS)-5-Hydroxy-7-hydroxymethyl-1,4a,5,7a-tetrahydro-cyclopenta[c]pyran-1-yloxy)-6-hydroxymethyl-tetrahydro-pyran-3,4,5-triol, (2S,3R,4S,5S,6R)-2-((1S,4aR,5S,7aS)-5-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yloxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol, (2S,3R,4S,5S,6R)-2-{[(1S,4aR,5S,7aS)-5-hydroxy-7-(hydroxymethyl)-1H,4aH,5H,7aH-cyclopenta[c]pyran-1-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol, .beta.-D-Glucopyranoside, (1S,4aR,5S,7aS)-1,4a,5,7a-tetrahydro-5-hydroxy-7-(hydroxymethyl)cyclopenta[c]pyran-1-yl, 207-540-8 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 149.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCCC3CCCC32)CC1 |
| Np Classifier Class | Iridoids monoterpenoids |
| Deep Smiles | OCC=C[C@H][C@H][C@@H]5[C@@H]OC=C6)))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))))O |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC(OC2OCCC3CCCC32)OC1 |
| Classyfire Subclass | Terpene glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 507.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Uniprot Id | Q9Y468, P03372, O75496, O42275, P81908, P23219, P35354, n.a., P0DTD1 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[[(1S,4aR,5S,7aS)-5-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Target Id | NPT864 |
| Xlogp | -3.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H22O9 |
| Scaffold Graph Node Bond Level | C1=CC2C(C=COC2OC2CCCCO2)C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RJWJHRPNHPHBRN-FKVJWERZSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.7333333333333333 |
| Logs | -0.808 |
| Rotatable Bond Count | 4.0 |
| Logd | -0.553 |
| Synonyms | aucubin, aucubin (glucoside), aucuboside, rhinanthin |
| Esol Class | Highly soluble |
| Functional Groups | CC(C)=CC, CO, CO[C@H](C)O[C@H]1CCC=CO1 |
| Compound Name | Aucubin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 346.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 346.126 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 346.33 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | 0.17934160000000055 |
| Inchi | InChI=1S/C15H22O9/c16-4-6-3-8(18)7-1-2-22-14(10(6)7)24-15-13(21)12(20)11(19)9(5-17)23-15/h1-3,7-21H,4-5H2/t7-,8+,9+,10+,11+,12-,13+,14-,15-/m0/s1 |
| Smiles | C1=CO[C@H]([C@H]2[C@@H]1[C@@H](C=C2CO)O)O[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 Lasiopetala (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Allium Stipitatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Alstonia Pittieri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Angiopteris Evecta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Arisaema Triphyllum (Plant) Rel Props:Source_db:npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Artemisia Argentea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Asphodeline Damascena (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Aucuba Japonica (Plant) Rel Props:Reference:ISBN:9788172360481; ISBN:9788172362089 - 9. Outgoing r'ship
FOUND_INto/from Bauhinia Tomentosa (Plant) Rel Props:Source_db:npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Bletilla Striata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Brodiaea Californica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Broussonetia Papyrifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Buddleja Asiatica (Plant) Rel Props:Reference:ISBN:9788185042084 - 14. Outgoing r'ship
FOUND_INto/from Buddleja Globosa (Plant) Rel Props:Reference:ISBN:9788172360481; ISBN:9788172362089; ISBN:9788185042138 - 15. Outgoing r'ship
FOUND_INto/from Catalpa Ovata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Crescentia Cujete (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788185042145 - 17. Outgoing r'ship
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FOUND_INto/from Dianella Tasmanica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 19. Outgoing r'ship
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FOUND_INto/from Eucommia Ulmoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 21. Outgoing r'ship
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FOUND_INto/from Euphrasia Officinalis (Plant) Rel Props:Reference:ISBN:9788185042084 - 24. Outgoing r'ship
FOUND_INto/from Euphrasia Rubra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 25. Outgoing r'ship
FOUND_INto/from Euphrasia Simplex (Plant) Rel Props:Reference:ISBN:9780387706375 - 26. Outgoing r'ship
FOUND_INto/from Exochorda Giraldii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 27. Outgoing r'ship
FOUND_INto/from Garcinia Subelliptica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 28. Outgoing r'ship
FOUND_INto/from Gentiana Kurroo (Plant) Rel Props:Reference:ISBN:9788185042145 - 29. Outgoing r'ship
FOUND_INto/from Himantoglossum Hircinum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 30. Outgoing r'ship
FOUND_INto/from Hordeum Vulgare (Plant) Rel Props:Source_db:npass_chem_all - 31. Outgoing r'ship
FOUND_INto/from Huperzia Serrata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 32. Outgoing r'ship
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FOUND_INto/from Kandelia Candel (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 35. Outgoing r'ship
FOUND_INto/from Kopsia Longiflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 36. Outgoing r'ship
FOUND_INto/from Lamium Album (Plant) Rel Props:Source_db:npass_chem_all - 37. Outgoing r'ship
FOUND_INto/from Lepidophorum Repandum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 38. Outgoing r'ship
FOUND_INto/from Lippia Javanica (Plant) Rel Props:Source_db:npass_chem_all - 39. Outgoing r'ship
FOUND_INto/from Lonicera Japonica (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/21804227 - 40. Outgoing r'ship
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FOUND_INto/from Pedicularis Striata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 53. Outgoing r'ship
FOUND_INto/from Picrorhiza Kurroa (Plant) Rel Props:Reference:https://doi.org/10.1093/database/bav075 - 54. Outgoing r'ship
FOUND_INto/from Pistacia Lentiscus (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 55. Outgoing r'ship
FOUND_INto/from Plagiomnium Cuspidatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 56. Outgoing r'ship
FOUND_INto/from Plantago Asiatica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 57. Outgoing r'ship
FOUND_INto/from Plantago Depressa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 58. Outgoing r'ship
FOUND_INto/from Plantago Indica (Plant) Rel Props:Reference:ISBN:9788172361266 - 59. Outgoing r'ship
FOUND_INto/from Plantago Lanceolata (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/15018047 - 60. Outgoing r'ship
FOUND_INto/from Plantago Major (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 61. Outgoing r'ship
FOUND_INto/from Plantago Ovata (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 62. Outgoing r'ship
FOUND_INto/from Platycodon Grandiflorus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 63. Outgoing r'ship
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FOUND_INto/from Rehmannia Glutinosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 66. Outgoing r'ship
FOUND_INto/from Rheum Maximowiczii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 67. Outgoing r'ship
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FOUND_INto/from Sideritis Soluta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 76. Outgoing r'ship
FOUND_INto/from Sideritis Trojana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 77. Outgoing r'ship
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FOUND_INto/from Verbascum Thapsus (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788172363093; ISBN:9788185042138 - 85. Outgoing r'ship
FOUND_INto/from Verbena Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 86. Outgoing r'ship
FOUND_INto/from Veronica Anagallis (Plant) Rel Props:Reference:ISBN:9788172361266 - 87. Outgoing r'ship
FOUND_INto/from Veronica Arvensis (Plant) Rel Props:Reference:ISBN:9788172361266 - 88. Outgoing r'ship
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FOUND_INto/from Vitex Negundo (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 95. Outgoing r'ship
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