beta-D-Glucopyranose, cyclic-3,6-(4,4',5,5',6,6'-hexahydroxy(1,1'-biphenyl)-2,2'-dicarboxylate) 4-(4-hydrogen-2-(3-carboxy-3,4-dihydro-5,6,7-trihydroxy-1-oxo-1H-2-benzopyran-4-yl)-2-butenedioate)-1-(3,4,5-trihydroxybenzoate)
PubChem CID: 6475760
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| Compound Synonyms | 4-[(Z)-1-[heptahydroxy-dioxo-(3,4,5-trihydroxybenzoyl)oxy-[?]yl]oxycarbonyl-3-hydroxy-3-oxo-prop-1-enyl]-5,6,7-trihydroxy-1-methylene-isochromane-3-carboxylic acid, beta-D-Glucopyranose, cyclic-3,6-(4,4',5,5',6,6'-hexahydroxy(1,1'-biphenyl)-2,2'-dicarboxylate) 4-(4-hydrogen-2-(3-carboxy-3,4-dihydro-5,6,7-trihydroxy-1-oxo-1H-2-benzopyran-4-yl)-2-butenedioate)-1-(3,4,5-trihydroxybenzoate) |
|---|---|
| Topological Polar Surface Area | 461.0 |
| Hydrogen Bond Donor Count | 15.0 |
| Heavy Atom Count | 69.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2020.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-[(Z)-1-carboxy-3-[[6,7,8,11,12,13,22-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyl)oxy-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-23-yl]oxy]-3-oxoprop-1-en-2-yl]-5,6,7-trihydroxy-1-methylidene-3,4-dihydroisochromene-3-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 1.0 |
| Molecular Formula | C42H32O27 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FLUSVKPFFDWGGE-AUWJEWJLSA-N |
| Fcsp3 | 0.1904761904761904 |
| Logs | -2.964 |
| Rotatable Bond Count | 9.0 |
| Logd | 1.532 |
| Compound Name | beta-D-Glucopyranose, cyclic-3,6-(4,4',5,5',6,6'-hexahydroxy(1,1'-biphenyl)-2,2'-dicarboxylate) 4-(4-hydrogen-2-(3-carboxy-3,4-dihydro-5,6,7-trihydroxy-1-oxo-1H-2-benzopyran-4-yl)-2-butenedioate)-1-(3,4,5-trihydroxybenzoate) |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 968.113 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 968.113 |
| Hydrogen Bond Acceptor Count | 27.0 |
| Molecular Weight | 968.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.145575504347832 |
| Inchi | InChI=1S/C42H32O27/c1-9-11-4-17(45)27(51)30(54)22(11)25(35(65-9)37(58)59)14(7-21(48)49)41(63)67-34-20-8-64-39(61)12-5-18(46)28(52)31(55)23(12)24-13(6-19(47)29(53)32(24)56)40(62)68-36(34)33(57)42(66-20)69-38(60)10-2-15(43)26(50)16(44)3-10/h2-7,20,25,33-36,42-47,50-57H,1,8H2,(H,48,49)(H,58,59)/b14-7- |
| Smiles | C=C1C2=CC(=C(C(=C2C(C(O1)C(=O)O)/C(=C/C(=O)O)/C(=O)OC3C4COC(=O)C5=CC(=C(C(=C5C6=C(C(=C(C=C6C(=O)OC3C(C(O4)OC(=O)C7=CC(=C(C(=C7)O)O)O)O)O)O)O)O)O)O)O)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pyrola Calliantha (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Pyrola Rotundifolia (Plant) Rel Props:Source_db:cmaup_ingredients