Evolvoside E
PubChem CID: 71524830
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| Compound Synonyms | Evolvoside E, 2-(4-((2S,3R,4S,5S,6R)-6-(((2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyoxan-2-yl)oxymethyl)-3,4,5-trihydroxyoxan-2-yl)oxyphenyl)-3-hydroxy-5,7-dimethoxychromen-4-one, 2-[4-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-3-hydroxy-5,7-dimethoxychromen-4-one, CHEMBL2336774 |
|---|---|
| Topological Polar Surface Area | 302.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 55.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1310.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | 2-[4-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-3-hydroxy-5,7-dimethoxychromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | -2.4 |
| Molecular Formula | C35H44O20 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HRMACLKTDXQZNB-VFCYDLCPSA-N |
| Fcsp3 | 0.5714285714285714 |
| Logs | -2.706 |
| Rotatable Bond Count | 11.0 |
| Logd | -0.29 |
| Compound Name | Evolvoside E |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 784.243 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 784.243 |
| Hydrogen Bond Acceptor Count | 20.0 |
| Molecular Weight | 784.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.304518127272732 |
| Inchi | InChI=1S/C35H44O20/c1-12-21(37)27(43)32(55-34-30(46)25(41)22(38)18(10-36)53-34)35(50-12)49-11-19-23(39)26(42)29(45)33(54-19)51-14-6-4-13(5-7-14)31-28(44)24(40)20-16(48-3)8-15(47-2)9-17(20)52-31/h4-9,12,18-19,21-23,25-27,29-30,32-39,41-46H,10-11H2,1-3H3/t12-,18+,19+,21-,22+,23+,25-,26-,27+,29+,30+,32+,33+,34-,35+/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC=C(C=C3)C4=C(C(=O)C5=C(O4)C=C(C=C5OC)OC)O)O)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Evolvulus Alsinoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all