Evolvoside D
PubChem CID: 71524786
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| Compound Synonyms | Evolvoside D, 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)-3,5-dihydroxy-7-methoxychromen-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]-3,5-dihydroxy-7-methoxychromen-4-one, CHEMBL2336775 |
|---|---|
| Topological Polar Surface Area | 313.0 |
| Hydrogen Bond Donor Count | 11.0 |
| Heavy Atom Count | 54.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1300.0 |
| 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]-3,5-dihydroxy-7-methoxychromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | -2.2 |
| Molecular Formula | C34H42O20 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OQYVLIPKJWHUQF-WXNITPSASA-N |
| Fcsp3 | 0.5588235294117647 |
| Logs | -2.683 |
| Rotatable Bond Count | 10.0 |
| Logd | -0.319 |
| Compound Name | Evolvoside D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 770.227 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 770.227 |
| Hydrogen Bond Acceptor Count | 20.0 |
| Molecular Weight | 770.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.426137259259264 |
| Inchi | InChI=1S/C34H42O20/c1-11-20(37)26(43)31(54-33-29(46)24(41)21(38)17(9-35)52-33)34(49-11)48-10-18-22(39)25(42)28(45)32(53-18)50-13-5-3-12(4-6-13)30-27(44)23(40)19-15(36)7-14(47-2)8-16(19)51-30/h3-8,11,17-18,20-22,24-26,28-29,31-39,41-46H,9-10H2,1-2H3/t11-,17+,18+,20-,21+,22+,24-,25-,26+,28+,29+,31+,32+,33-,34+/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(C=C(C=C5O4)OC)O)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