Agrimoniin
PubChem CID: 16129621
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| Compound Synonyms | Agrimoniin, 82203-01-8, CHEBI:581177, CHEMBL524674, C10210, alpha-D-Glucopyranose, cyclic 2,3:4,6-bis(4,4',5,5',6,6'-hexahydroxy(1,1'-biphenyl)-2,2'-dicarboxylate) 1-(2-(5-(((2,3:4,6-bis-O-((4,4',5,5',6,6'-hexahydroxy(1,1'-biphenyl)-2,2'-diyl)dicarbonyl)-alpha-D-glucopyranosyl)oxy)carbonyl)-2,3-dihydroxyphenoxy)-3,4,5-trihydroxybenzoate), stereoisomer, HY-N9931, CS-0214058, D85140, Q27105176, .alpha.-D-Glucopyranose, cyclic 2,3:4,6-bis(4,4',5,5',6,6'-hexahydroxy(1,1'-biphenyl)-2,2'-dicarboxylate) 1-(2-(5-(((2,3:4,6-bis-O-((4,4',5,5',6,6'-hexahydroxy(1,1'-biphenyl)-2,2'-diyl)dicarbonyl)-.alpha.-D-glucopyranosyl)oxy)carbonyl)-2,3-dihydroxyphenoxy)-3,4,5-trihydroxybenzoate), stereoisomer, [dodecahydroxy(tetraoxo)[?]yl] 2-[5-[dodecahydroxy(tetraoxo)[?]yl]oxycarbonyl-2,3-dihydroxy-phenoxy]-3,4,5-trihydroxy-benzoate |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 877.0 |
| Hydrogen Bond Donor Count | 29.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CC1CC2CCC(C)C3CCCCC3C3CCCCC3C(C)CC2C2CC(C)C3CCCCC3C3CCCCC3C(C)CC12)C1CCCC(CC2CCCCC2C(C)CC2CC3CCC(C)C4CCCCC4C4CCCCC4C(C)CC3C3CC(C)C4CCCCC4C4CCCCC4C(C)CC23)C1 |
| Np Classifier Class | Gallotannins |
| Deep Smiles | O=CcccO)ccc6)Occcccc6O))O))O)))C=O)O[C@H]O[C@@H]COC=O)cccO)ccc6-ccC=O)O[C@H]%15[C@H][C@H]%19OC=O)cccO)ccc6-ccC=O)O%14))cccc6O))O))O))))))O))O))))))))))))ccO)cc6O))O)))))))O))O)))))))))))))))))O)))))O[C@H]O[C@@H]COC=O)cccO)ccc6-ccC=O)O[C@H]%15[C@H][C@H]%19OC=O)cccO)ccc6-ccC=O)O%14))cccc6O))O))O))))))O))O))))))))))))ccO)cc6O))O)))))))O))O |
| Heavy Atom Count | 134.0 |
| Classyfire Class | Tannins |
| Scaffold Graph Node Level | OC(OC1OC2COC(O)C3CCCCC3C3CCCCC3C(O)OC2C2OC(O)C3CCCCC3C3CCCCC3C(O)OC12)C1CCCC(OC2CCCCC2C(O)OC2OC3COC(O)C4CCCCC4C4CCCCC4C(O)OC3C3OC(O)C4CCCCC4C4CCCCC4C(O)OC23)C1 |
| Classyfire Subclass | Hydrolyzable tannins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 4320.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Uniprot Id | O42713 |
| Iupac Name | [(1R,2S,19R,20R,22R)-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-20-yl] 2-[5-[[(1R,2S,19R,20R,22R)-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-20-yl]oxycarbonyl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoate |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 4.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C82H54O52 |
| Scaffold Graph Node Bond Level | O=C(OC1OC2COC(=O)c3ccccc3-c3ccccc3C(=O)OC2C2OC(=O)c3ccccc3-c3ccccc3C(=O)OC12)c1cccc(Oc2ccccc2C(=O)OC2OC3COC(=O)c4ccccc4-c4ccccc4C(=O)OC3C3OC(=O)c4ccccc4-c4ccccc4C(=O)OC23)c1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BZAFROBDXRJYTQ-JVEQELPQSA-N |
| Fcsp3 | 0.1463414634146341 |
| Logs | -4.195 |
| Rotatable Bond Count | 8.0 |
| Logd | 1.521 |
| Synonyms | agrimoniin |
| Functional Groups | cC(=O)OC, cC(=O)O[C@H](C)OC, cO, cOc |
| Compound Name | Agrimoniin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1870.16 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1870.16 |
| Hydrogen Bond Acceptor Count | 52.0 |
| Molecular Weight | 1871.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -13.872391683582094 |
| Inchi | InChI=1S/C82H54O52/c83-24-1-14(71(112)133-81-69-67(129-76(117)19-7-29(88)50(98)59(107)41(19)43-21(78(119)131-69)9-31(90)52(100)61(43)109)65-35(125-81)12-122-72(113)15-3-25(84)46(94)55(103)37(15)39-17(74(115)127-65)5-27(86)48(96)57(39)105)2-34(45(24)93)124-64-23(11-33(92)54(102)63(64)111)80(121)134-82-70-68(130-77(118)20-8-30(89)51(99)60(108)42(20)44-22(79(120)132-70)10-32(91)53(101)62(44)110)66-36(126-82)13-123-73(114)16-4-26(85)47(95)56(104)38(16)40-18(75(116)128-66)6-28(87)49(97)58(40)106/h1-11,35-36,65-70,81-111H,12-13H2/t35-,36-,65-,66-,67+,68+,69-,70-,81-,82-/m1/s1 |
| Smiles | C1[C@@H]2[C@H]([C@H]3[C@H]([C@H](O2)OC(=O)C4=CC(=C(C(=C4)OC5=C(C(=C(C=C5C(=O)O[C@@H]6[C@H]7[C@H]([C@H]8[C@H](O6)COC(=O)C9=CC(=C(C(=C9C2=C(C(=C(C=C2C(=O)O8)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O7)O)O)O)O)O)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O3)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O |
| Nring | 16.0 |
| 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 Agrimonia Pilosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Casimiroa Tetrameria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Cissus Quinquefolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Colchicum Speciosum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Duchesnea Indica (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 6. Outgoing r'ship
FOUND_INto/from Heliomeris Multiflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Ligularia Dentata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Potentilla Kleiniana (Plant) Rel Props:Reference:ISBN:9788185042114 - 9. Outgoing r'ship
FOUND_INto/from Rosa Laevigata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Senecio Sinuatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all