Strictinin
PubChem CID: 73330
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| Compound Synonyms | Strictinin, 517-46-4, [(10S,11R,12R,13S,15R)-3,4,5,11,12,21,22,23-octahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-13-yl] 3,4,5-trihydroxybenzoate, Glucopyranose, cyclic 4,6-(4,4',5,5',6,6'-hexahydroxydiphenate) 1-gallate, beta-D-, beta-D-Glucopyranose, cyclic 4,6-(4,4',5,5',6,6'-hexahydroxy(1,1'-biphenyl)-2,2'-dicarboxylate) 1-(3,4,5-trihydroxybenzoate), stereooisomer, ((10S,11R,12R,13S,15R)-3,4,5,11,12,21,22,23-octahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo(17.4.0.02,7.010,15)tricosa-1(23),2,4,6,19,21-hexaen-13-yl) 3,4,5-trihydroxybenzoate, (10S,11R,12R,13S,15R)-3,4,5,11,12,21,22,23-Octahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo(17.4.0.0,.0,)tricosa-1(23),2,4,6,19,21-hexaen-13-yl 3,4,5-trihydroxybenzoic acid, (10S,11R,12R,13S,15R)-3,4,5,11,12,21,22,23-Octahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.0,.0,]tricosa-1(23),2,4,6,19,21-hexaen-13-yl 3,4,5-trihydroxybenzoic acid, CHEMBL504212, SCHEMBL26093001, DTXSID30965971, BDBM50565810, DA-78061, HY-135319, CS-0111361, G89176, 1-O-Galloyl-4,6-hexahydroxydiphenoyl-I2-D-glucose, 1-O-Galloyl-4,6-hexahydroxydiphenoyl-beta-D-glucose, Q17119299, 1-O-Galloyl-4,6-O-(S)-hexahydroxydiphenoyl-I2-D-glucopyranose, 1-O-Galloyl-4,6-O-(S)-hexahydroxydiphenoyl-beta-D-glucopyranose, .beta.-D-Glucopyranose, cyclic 4,6-(4,4',5,5',6,6'-hexahydroxy(1,1'-biphenyl)-2,2'-dicarboxylate)-1-(3,4,5-trihydroxybenzoate), stereoisomer |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 311.0 |
| Hydrogen Bond Donor Count | 11.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CC1CCC2CC(C)C3CCCCC3C3CCCCC3C(C)CCC2C1)C1CCCCC1 |
| Np Classifier Class | Gallotannins |
| Deep Smiles | O[C@H][C@@H]O[C@H][C@H][C@@H]6O))OC=O)cccO)ccc6-ccC=O)OC%15)))cccc6O))O))O))))))O))O))))))))))OC=O)cccO)ccc6)O))O |
| Heavy Atom Count | 45.0 |
| Classyfire Class | Tannins |
| Scaffold Graph Node Level | OC(OC1CCC2OC(O)C3CCCCC3C3CCCCC3C(O)OCC2O1)C1CCCCC1 |
| Classyfire Subclass | Hydrolyzable tannins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1090.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Uniprot Id | n.a., P43351 |
| Iupac Name | [(10S,11R,12R,13S,15R)-3,4,5,11,12,21,22,23-octahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-13-yl] 3,4,5-trihydroxybenzoate |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Target Id | NPT1274 |
| Xlogp | 0.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H22O18 |
| Scaffold Graph Node Bond Level | O=C(OC1CCC2OC(=O)c3ccccc3-c3ccccc3C(=O)OCC2O1)c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FYIJLTSMNXUNLT-CXQFPWCTSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.2222222222222222 |
| Logs | -2.975 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.333 |
| Synonyms | strictinin |
| Esol Class | Soluble |
| Functional Groups | CO, cC(=O)OC, cC(=O)O[C@@H](C)OC, cO |
| Compound Name | Strictinin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 634.081 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 634.081 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 634.5 |
| 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 | -3.9157210000000044 |
| Inchi | InChI=1S/C27H22O18/c28-9-1-6(2-10(29)16(9)32)24(39)45-27-22(38)21(37)23-13(43-27)5-42-25(40)7-3-11(30)17(33)19(35)14(7)15-8(26(41)44-23)4-12(31)18(34)20(15)36/h1-4,13,21-23,27-38H,5H2/t13-,21-,22-,23-,27+/m1/s1 |
| Smiles | C1[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O1)O)O)O)O)O)O |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Phenolic acids (C6-C1) |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Sajanense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Aglaia Elaeagnoidea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Aristolochia Elegans (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Artemisia Jacutica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Astragalus Gummifer (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Avrainvillea Rawsonii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Bersama Abyssinica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/10956128 - 9. Outgoing r'ship
FOUND_INto/from Cardiospermum Halicacabum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Cassia Jahnii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Centaurea Nigrescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Cirsium Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Conyza Canadensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Coreopsis Fasciculata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Crepis Foetida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Crinum Defixum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Cuphea Carthagenensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Damnacanthus Major (Plant) Rel Props:Source_db:npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Dioscoreophyllum Cumminsii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 20. Outgoing r'ship
FOUND_INto/from Dorstenia Lindeniana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 21. Outgoing r'ship
FOUND_INto/from Elaeagnus Rhamnoides (Plant) Rel Props:Reference:ISBN:9788172362300; ISBN:9788185042138; ISBN:9788185042145 - 22. Outgoing r'ship
FOUND_INto/from Eriobotrya Japonica (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/20549810 - 23. Outgoing r'ship
FOUND_INto/from Euphorbia Segetalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 24. Outgoing r'ship
FOUND_INto/from Garcinia Hombroniana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 25. Outgoing r'ship
FOUND_INto/from Ozoroa Insignis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 26. Outgoing r'ship
FOUND_INto/from Paeonia Lactiflora (Plant) Rel Props:Source_db:npass_chem_all - 27. Outgoing r'ship
FOUND_INto/from Parastrephia Lepidophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 28. Outgoing r'ship
FOUND_INto/from Penstemon Secundiflorus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 29. Outgoing r'ship
FOUND_INto/from Phedimus Kamtschaticus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 30. Outgoing r'ship
FOUND_INto/from Phlogacanthus Thyrsiflorus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 31. Outgoing r'ship
FOUND_INto/from Phytolacca Acinosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 32. Outgoing r'ship
FOUND_INto/from Piper Arboreum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 33. Outgoing r'ship
FOUND_INto/from Piper Attenuatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 34. Outgoing r'ship
FOUND_INto/from Pouzolzia Occidentalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 35. Outgoing r'ship
FOUND_INto/from Psidium Guajava (Plant) Rel Props:Reference:ISBN:9788185042114 - 36. Outgoing r'ship
FOUND_INto/from Punica Granatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 37. Outgoing r'ship
FOUND_INto/from Rosa Rugosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 38. Outgoing r'ship
FOUND_INto/from Rubus Sanctus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 39. Outgoing r'ship
FOUND_INto/from Ruta Microcarpa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 40. Outgoing r'ship
FOUND_INto/from Selinum Carvifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 41. Outgoing r'ship
FOUND_INto/from Sidastrum Acuminatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 42. Outgoing r'ship
FOUND_INto/from Stauntonia Hexaphylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 43. Outgoing r'ship
FOUND_INto/from Strychnos Triplinervia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 44. Outgoing r'ship
FOUND_INto/from Syncolostemon Parviflorus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 45. Outgoing r'ship
FOUND_INto/from Syzygium Aromaticum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 46. Outgoing r'ship
FOUND_INto/from Thuja Plicata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 47. Outgoing r'ship
FOUND_INto/from Triglochin Maritima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 48. Outgoing r'ship
FOUND_INto/from Urtica Triangularis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 49. Outgoing r'ship
FOUND_INto/from Zanthoxylum Monophyllum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all