4-[(2S)-4,7-dihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-6-oxo-2-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydro-1-benzofuran-3-yl]-2,5-dihydroxy-6-[(E)-1-hydroxy-3-(4-hydroxyphenyl)prop-2-enylidene]-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohex-4-ene-1,3-dione
PubChem CID: 102240413
Connections displayed (default: 10).
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| Topological Polar Surface Area | 480.0 |
|---|---|
| Hydrogen Bond Donor Count | 19.0 |
| Heavy Atom Count | 74.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2360.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | 4-[(2S)-4,7-dihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-6-oxo-2-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydro-1-benzofuran-3-yl]-2,5-dihydroxy-6-[(E)-1-hydroxy-3-(4-hydroxyphenyl)prop-2-enylidene]-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohex-4-ene-1,3-dione |
| Prediction Hob | 0.0 |
| Xlogp | -5.1 |
| Molecular Formula | C48H52O26 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NOXZTJVQKYBYAV-SOPRAFLBSA-N |
| Fcsp3 | 0.4166666666666667 |
| Logs | -0.393 |
| Rotatable Bond Count | 14.0 |
| Logd | -1.766 |
| Compound Name | 4-[(2S)-4,7-dihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-6-oxo-2-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydro-1-benzofuran-3-yl]-2,5-dihydroxy-6-[(E)-1-hydroxy-3-(4-hydroxyphenyl)prop-2-enylidene]-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohex-4-ene-1,3-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1044.27 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1044.27 |
| Hydrogen Bond Acceptor Count | 26.0 |
| Molecular Weight | 1044.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 17.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -2.3329916000000064 |
| Inchi | InChI=1S/C48H52O26/c49-13-22(56)30(57)37(64)40-27(28-33(60)25(20(54)11-5-16-1-7-18(52)8-2-16)41(67)47(70,43(28)69)45-38(65)35(62)31(58)23(14-50)72-45)29-34(61)26(21(55)12-6-17-3-9-19(53)10-4-17)42(68)48(71,44(29)74-40)46-39(66)36(63)32(59)24(15-51)73-46/h1-12,22-24,27,30-32,35-40,45-46,49-54,56-66,70-71H,13-15H2/b11-5+,12-6+,25-20?/t22-,23-,24-,27?,30-,31-,32-,35+,36+,37+,38-,39-,40+,45-,46-,47?,48?/m1/s1 |
| Smiles | C1=CC(=CC=C1/C=C/C(=O)C2=C(C3=C(C(C2=O)([C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O[C@@H](C3C5=C(C(=C(/C=C/C6=CC=C(C=C6)O)O)C(=O)C(C5=O)([C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)[C@H]([C@@H]([C@@H](CO)O)O)O)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Carthamus Tinctorius (Plant) Rel Props:Source_db:cmaup_ingredients