Evolvoid A
PubChem CID: 16723783
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| Compound Synonyms | evolvoid A, CHEBI:65890, (2S,3S)-2,3,4-trihydroxy-3-methylbutyl (2E)-3-(3-hydroxy-4-{[(2R,3R)-2,3,4-trihydroxy-2-methylbutyl]oxy}phenyl)prop-2-enoate, 2,3,4-trihydroxy-3-methylbutyl-3-[3-hydroxy-4-(2,3,4-trihydroxy-2-methyl-butoxy)-phenyl]-2-propenoate, [(2S,3S)-2,3,4-trihydroxy-3-methylbutyl] (E)-3-[3-hydroxy-4-[(2R,3R)-2,3,4-trihydroxy-2-methylbutoxy]phenyl]prop-2-enoate, ((2S,3S)-2,3,4-trihydroxy-3-methylbutyl) (E)-3-(3-hydroxy-4-((2R,3R)-2,3,4-trihydroxy-2-methylbutoxy)phenyl)prop-2-enoate, (2S,3S)-2,3,4-trihydroxy-3-methylbutyl (2E)-3-(3-hydroxy-4-(((2R,3R)-2,3,4-trihydroxy-2-methylbutyl)oxy)phenyl)prop-2-enoate, 2,3,4-trihydroxy-3-methylbutyl-3-(3-hydroxy-4-(2,3,4-trihydroxy-2-methyl-butoxy)-phenyl)-2-propenoate, Q27134382 |
|---|---|
| Topological Polar Surface Area | 177.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 541.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(2S,3S)-2,3,4-trihydroxy-3-methylbutyl] (E)-3-[3-hydroxy-4-[(2R,3R)-2,3,4-trihydroxy-2-methylbutoxy]phenyl]prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | -1.7 |
| Molecular Formula | C19H28O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GTNFLOUXEFGGSM-BSVFCNQSSA-N |
| Fcsp3 | 0.5263157894736842 |
| Logs | -2.539 |
| Rotatable Bond Count | 12.0 |
| Logd | -0.01 |
| Compound Name | Evolvoid A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 416.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 416.168 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 416.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -0.7434260482758633 |
| Inchi | InChI=1S/C19H28O10/c1-18(26,10-21)16(24)9-28-17(25)6-4-12-3-5-14(13(22)7-12)29-11-19(2,27)15(23)8-20/h3-7,15-16,20-24,26-27H,8-11H2,1-2H3/b6-4+/t15-,16+,18+,19-/m1/s1 |
| Smiles | C[C@](CO)([C@H](COC(=O)/C=C/C1=CC(=C(C=C1)OC[C@](C)([C@@H](CO)O)O)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Evolvulus Alsinoides (Plant) Rel Props:Source_db:cmaup_ingredients