1,4-Cyclohexadiene-1-acetic acid, 3-I(2)-D-glucopyranosyl-I+/--(3-I(2)-D-glucopyranosyl-2,3,6-trihydroxy-5-[3-(4-hydroxyphenyl)-1-oxo-2-propenyl]-4-oxo-1,5-cyclohexadien-1-yl)-2,3,4-trihydroxy-5-[3-(4-hydroxyphenyl)-1-oxo-2-propenyl]-6-oxo-
PubChem CID: 101928647
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| Compound Synonyms | DTXSID501098081, 1,4-Cyclohexadiene-1-acetic acid, 3-I(2)-D-glucopyranosyl-I+/--(3-I(2)-D-glucopyranosyl-2,3,6-trihydroxy-5-[3-(4-hydroxyphenyl)-1-oxo-2-propenyl]-4-oxo-1,5-cyclohexadien-1-yl)-2,3,4-trihydroxy-5-[3-(4-hydroxyphenyl)-1-oxo-2-propenyl]-6-oxo-, 160564-02-3 |
|---|---|
| Topological Polar Surface Area | 448.0 |
| Hydrogen Bond Donor Count | 17.0 |
| Heavy Atom Count | 68.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2060.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | 2,2-bis[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]acetic acid |
| Prediction Hob | 0.0 |
| Xlogp | -2.8 |
| Molecular Formula | C44H44O24 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CQFVYCZSZSAVQY-WCLIBMSKSA-N |
| Fcsp3 | 0.3409090909090909 |
| Logs | 0.418 |
| Rotatable Bond Count | 11.0 |
| Logd | -2.574 |
| Compound Name | 1,4-Cyclohexadiene-1-acetic acid, 3-I(2)-D-glucopyranosyl-I+/--(3-I(2)-D-glucopyranosyl-2,3,6-trihydroxy-5-[3-(4-hydroxyphenyl)-1-oxo-2-propenyl]-4-oxo-1,5-cyclohexadien-1-yl)-2,3,4-trihydroxy-5-[3-(4-hydroxyphenyl)-1-oxo-2-propenyl]-6-oxo- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 956.222 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 956.222 |
| Hydrogen Bond Acceptor Count | 24.0 |
| Molecular Weight | 956.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 4.0 |
| Esol | -3.4380226352941237 |
| Inchi | InChI=1S/C44H44O24/c45-13-21-28(51)32(55)34(57)40(67-21)43(65)36(59)23(19(49)11-5-15-1-7-17(47)8-2-15)30(53)26(38(43)61)25(42(63)64)27-31(54)24(20(50)12-6-16-3-9-18(48)10-4-16)37(60)44(66,39(27)62)41-35(58)33(56)29(52)22(14-46)68-41/h1-12,21-22,25,28-29,32-35,40-41,45-58,65-66H,13-14H2,(H,63,64)/b11-5+,12-6+,23-19?,24-20?/t21-,22-,25?,28-,29-,32+,33+,34-,35-,40-,41-,43?,44?/m1/s1 |
| Smiles | C1=CC(=CC=C1/C=C/C(=C2C(=O)C(C(=O)C(=C2O)C(C(=O)O)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 | 6.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Carthamus Tinctorius (Plant) Rel Props:Source_db:cmaup_ingredients