Ardimerin Digallate
PubChem CID: 16681402
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| Compound Synonyms | ardimerin digallate, ardimerin 6,6'-digallate, CHEBI:65423, [(2R,3S,4R,5R,6S)-6-[4,10-dihydroxy-3,9-dimethoxy-6,12-dioxo-2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-2-yl]benzo[c][1,5]benzodioxocin-8-yl]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate, ((2R,3S,4R,5R,6S)-6-(4,10-dihydroxy-3,9-dimethoxy-6,12-dioxo-2-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-((3,4,5-trihydroxybenzoyl)oxymethyl)oxan-2-yl)benzo(c)(1,5)benzodioxocin-8-yl)-3,4,5-trihydroxyoxan-2-yl)methyl 3,4,5-trihydroxybenzoate, Ardimerin digallic acid, Ardimerin 6,6'-digallic acid, CHEMBL228115, Q27133867, [(2R,3S,4R,5R,6S)-6-[4,10-dihydroxy-3,9-dimethoxy-6,12-dioxo-2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]tetrahydropyran-2-yl]benzo[c][1,5]benzodioxocin-8-yl]-3,4,5-trihydroxy-tetrahydropyran-2-yl]methyl 3,4,5-trihydroxybenzoate, [6-(8-{(2S,5S,3R,4R,6R)-3,4,5-Trihydroxy-6-[(3,4,5-trihydroxyphenylcarbonyloxy)methyl](2H-3,4,5,6-tetrahydropyran-2-yl)}-4,10-dihydroxy-3,9-dimethoxy-6,12-dioxodibenzo[b,f]1,5-dioxocin-2-yl)(3S,6S,2R,4R,5R)-3,4,5-trihydroxy-2H-3,4,5,6-tetrahydropyran-2-yl]methyl 3,4,5-trihydroxybenzoate=, 937791-42-9 |
|---|---|
| Topological Polar Surface Area | 425.0 |
| Hydrogen Bond Donor Count | 14.0 |
| Heavy Atom Count | 68.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1630.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(2R,3S,4R,5R,6S)-6-[4,10-dihydroxy-3,9-dimethoxy-6,12-dioxo-2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-2-yl]benzo[c][1,5]benzodioxocin-8-yl]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | -1.6 |
| Molecular Formula | C42H40O26 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DXKGWDISVOGUDQ-XHWFIBSOSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -2.386 |
| Rotatable Bond Count | 12.0 |
| Logd | 0.571 |
| Compound Name | Ardimerin Digallate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 960.181 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 960.181 |
| Hydrogen Bond Acceptor Count | 26.0 |
| Molecular Weight | 960.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.232663670588238 |
| Inchi | InChI=1S/C42H40O26/c1-61-33-13(35-29(53)27(51)25(49)21(65-35)9-63-39(57)11-3-17(43)23(47)18(44)4-11)7-15-37(31(33)55)67-42(60)16-8-14(34(62-2)32(56)38(16)68-41(15)59)36-30(54)28(52)26(50)22(66-36)10-64-40(58)12-5-19(45)24(48)20(46)6-12/h3-8,21-22,25-30,35-36,43-56H,9-10H2,1-2H3/t21-,22-,25-,26-,27+,28+,29-,30-,35+,36+/m1/s1 |
| Smiles | COC1=C(C2=C(C=C1[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C4=CC(=C(C(=C4)O)O)O)O)O)O)C(=O)OC5=C(C=C(C(=C5O)OC)[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)C7=CC(=C(C(=C7)O)O)O)O)O)O)C(=O)O2)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ardisia Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all