[(2R,3R)-6-[(2R,3R,4S)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-2-(3,4,5-trihydroxyphenyl)chroman-4-yl]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chroman-3-yl] 3,4,5-trihydroxybenzoate
PubChem CID: 467308
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| Compound Synonyms | 86588-87-6, (2R,2'R,3R,3'R,4S)-5,5',7,7'-Tetrahydroxy-2,2'-bis(3,4,5-trihydroxyphenyl)-[4,6'-bichroman]-3,3'-diyl bis(3,4,5-trihydroxybenzoate), CHEMBL159296, DTXSID801292797, (2R,2'R,3R,3'R,4S)-5,5',7,7'-Tetrahydroxy-2,2'-bis(3,4,5-trihydroxyphenyl)-3,3',4,4'-tetrahydro-2H,2'H-4,6'-bichromene-3,3'-diyl bis(3,4,5-trihydroxybenzoate), [(2R,3R)-6-[(2R,3R,4S)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-2-(3,4,5-trihydroxyphenyl)chroman-4-yl]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chroman-3-yl] 3,4,5-trihydroxybenzoate, 3,3a(2)-Di-O-galloylprodelphinidin B 5 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 395.0 |
| Hydrogen Bond Donor Count | 16.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CC1CC2CC(C3C4CCCCC4CC(C4CCCCC4)C3CC(C)C3CCCCC3)CCC2CC1C1CCCCC1)C1CCCCC1 |
| Np Classifier Class | Flavan-3-ols, Proanthocyanins |
| Deep Smiles | OcccO)ccc6)O[C@@H][C@@H][C@H]6ccO)cccc6O))C[C@H][C@H]O6)cccO)ccc6)O))O))))))OC=O)cccO)ccc6)O))O)))))))))))))))OC=O)cccO)ccc6)O))O))))))))cccO)ccc6)O))O |
| Heavy Atom Count | 66.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC(OC1CC2CC(C3C4CCCCC4OC(C4CCCCC4)C3OC(O)C3CCCCC3)CCC2OC1C1CCCCC1)C1CCCCC1 |
| Classyfire Subclass | Biflavonoids and polyflavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1630.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2R,3R)-6-[(2R,3R,4S)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 4.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C44H34O22 |
| Scaffold Graph Node Bond Level | O=C(OC1Cc2cc(C3c4ccccc4OC(c4ccccc4)C3OC(=O)c3ccccc3)ccc2OC1c1ccccc1)c1ccccc1 |
| Inchi Key | LXQFRGHXODSYNA-AEFLMXPHSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 9.0 |
| Synonyms | 3,3'-di-o-galloyl-prodelphinidin |
| Esol Class | Poorly soluble |
| Functional Groups | cC(=O)OC, cO, cOC |
| Compound Name | [(2R,3R)-6-[(2R,3R,4S)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-2-(3,4,5-trihydroxyphenyl)chroman-4-yl]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chroman-3-yl] 3,4,5-trihydroxybenzoate |
| Exact Mass | 914.154 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 914.154 |
| Hydrogen Bond Acceptor Count | 22.0 |
| Molecular Weight | 914.7 |
| 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 |
| Inchi | InChI=1S/C44H34O22/c45-17-9-19(46)32-30(10-17)64-41(14-3-23(50)37(58)24(51)4-14)42(66-44(62)16-7-27(54)39(60)28(55)8-16)34(32)33-20(47)12-29-18(35(33)56)11-31(40(63-29)13-1-21(48)36(57)22(49)2-13)65-43(61)15-5-25(52)38(59)26(53)6-15/h1-10,12,31,34,40-42,45-60H,11H2/t31-,34-,40-,41-,42-/m1/s1 |
| Smiles | C1[C@H]([C@H](OC2=C1C(=C(C(=C2)O)[C@@H]3[C@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C(=C6)O)O)O)O)C7=CC(=C(C(=C7)O)O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Eucalyptus Globulus (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279