Caffeic acid tetramer glucoside
PubChem CID: 471912
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| Compound Synonyms | Caffeic acid tetramer glucoside, Rabdosiin 7-O-.beta.-D-glucoside, (2R)-3-(3,4-dihydroxyphenyl)-2-[(1R)-1-(3,4-dihydroxyphenyl)-3-[(1R)-1-[(3,4-dihydroxyphenyl)methyl]-2-hydroxy-2-oxo-ethoxy]carbonyl-6-hydroxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-1,2-dihydronaphthalene-2-carbonyl]oxy-propanoic acid |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 368.0 |
| Hydrogen Bond Donor Count | 13.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCCC1CCCCC1)C1CC2CCC(CC3CCCCC3)CC2C(C2CCCCC2)C1C(C)CCCC1CCCCC1 |
| Np Classifier Class | Neolignans |
| Deep Smiles | OCCOCOcccccc6O)))C=CC[C@@H]6cccccc6)O))O))))))C=O)O[C@@H]C=O)O))Ccccccc6)O))O))))))))))C=O)O[C@@H]C=O)O))Ccccccc6)O))O))))))))))))))))CCC6O))O))O |
| Heavy Atom Count | 63.0 |
| Classyfire Class | Lignan glycosides |
| Scaffold Graph Node Level | OC(OCCC1CCCCC1)C1CC2CCC(OC3CCCCO3)CC2C(C2CCCCC2)C1C(O)OCCC1CCCCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1630.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2R)-2-[(1R)-3-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl-1-(3,4-dihydroxyphenyl)-6-hydroxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydronaphthalene-2-carbonyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid |
| Veber Rule | False |
| Classyfire Superclass | Lignans, neolignans and related compounds |
| Xlogp | 2.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C42H40O21 |
| Scaffold Graph Node Bond Level | O=C(OCCc1ccccc1)C1=Cc2ccc(OC3CCCCO3)cc2C(c2ccccc2)C1C(=O)OCCc1ccccc1 |
| Inchi Key | HRBXHLVQWNWQGM-LKPMOKQPSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 16.0 |
| Synonyms | caffeic acid tetramer glucoside |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)O, CC(=O)OC, CO, cC=C(C)C(=O)OC, cO, cOC(C)OC |
| Compound Name | Caffeic acid tetramer glucoside |
| Exact Mass | 880.206 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 880.206 |
| Hydrogen Bond Acceptor Count | 21.0 |
| Molecular Weight | 880.8 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C42H40O21/c43-15-32-35(51)36(52)37(53)42(63-32)62-29-14-20-19(13-28(29)50)11-21(40(58)60-30(38(54)55)9-16-1-4-22(44)25(47)7-16)34(33(20)18-3-6-24(46)27(49)12-18)41(59)61-31(39(56)57)10-17-2-5-23(45)26(48)8-17/h1-8,11-14,30-37,42-53H,9-10,15H2,(H,54,55)(H,56,57)/t30-,31-,32?,33-,34?,35?,36?,37?,42?/m1/s1 |
| Smiles | C1=CC(=C(C=C1C[C@H](C(=O)O)OC(=O)C2[C@@H](C3=CC(=C(C=C3C=C2C(=O)O[C@H](CC4=CC(=C(C=C4)O)O)C(=O)O)O)OC5C(C(C(C(O5)CO)O)O)O)C6=CC(=C(C=C6)O)O)O)O |
| 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 Arnebia Euchroma (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/7775984