4-[(2S,3R,4R,5R)-1-[2,5-dihydroxy-3-[(E)-1-hydroxy-3-(4-hydroxyphenyl)prop-2-enylidene]-4,6-dioxo-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexen-1-yl]-2,3,4,5,6-pentahydroxyhexyl]-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: 101241647
Connections displayed (default: 10).
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| Topological Polar Surface Area | 512.0 |
|---|---|
| Hydrogen Bond Donor Count | 21.0 |
| Heavy Atom Count | 75.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2200.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | 4-[(2S,3R,4R,5R)-1-[2,5-dihydroxy-3-[(E)-1-hydroxy-3-(4-hydroxyphenyl)prop-2-enylidene]-4,6-dioxo-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexen-1-yl]-2,3,4,5,6-pentahydroxyhexyl]-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 | -5.4 |
| Molecular Formula | C48H54O27 |
| Prediction Swissadme | 0.0 |
| Inchi Key | STJDRLLBELOEQZ-DYVJFHQDSA-N |
| Fcsp3 | 0.4166666666666667 |
| Logs | -3.823 |
| Rotatable Bond Count | 15.0 |
| Logd | 3.593 |
| Compound Name | 4-[(2S,3R,4R,5R)-1-[2,5-dihydroxy-3-[(E)-1-hydroxy-3-(4-hydroxyphenyl)prop-2-enylidene]-4,6-dioxo-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexen-1-yl]-2,3,4,5,6-pentahydroxyhexyl]-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 | 1062.29 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1062.29 |
| Hydrogen Bond Acceptor Count | 27.0 |
| Molecular Weight | 1062.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 16.0 |
| Total Bond Stereocenter Count | 4.0 |
| Esol | -2.181784600000006 |
| Inchi | InChI=1S/C48H54O27/c49-13-22(56)30(57)36(63)35(62)27(28-33(60)25(20(54)11-5-16-1-7-18(52)8-2-16)41(68)47(72,43(28)70)45-39(66)37(64)31(58)23(14-50)74-45)29-34(61)26(21(55)12-6-17-3-9-19(53)10-4-17)42(69)48(73,44(29)71)46-40(67)38(65)32(59)24(15-51)75-46/h1-12,22-24,27,30-32,35-40,45-46,49-67,72-73H,13-15H2/b11-5+,12-6+,25-20?,26-21?/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(=C2C(=O)C(C(=O)C(=C2O)C([C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C3=C(C(=C(O)/C=C/C4=CC=C(C=C4)O)C(=O)C(C3=O)(O)[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)CO)O)(O)[C@@H]6O[C@@H]([C@H]([C@@H]([C@H]6O)O)O)CO)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Carthamus Tinctorius (Plant) Rel Props:Source_db:cmaup_ingredients