3'-(3-Methyl-2-Butenyl)-4'-O-Beta-D-Glucopyranosyl-4,2'-Dihydroxychalcone
PubChem CID: 10096911
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| Compound Synonyms | CHEBI:66712, 3'-(3-methyl-2-butenyl)-4'-O-beta-D-glucopyranosyl-4,2'-dihydroxychalcone, (E)-1-[2-hydroxy-3-(3-methylbut-2-enyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one, 3-hydroxy-4-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-2-(3-methylbut-2-en-1-yl)phenyl beta-D-glucopyranoside, (E)-1-(2-hydroxy-3-(3-methylbut-2-enyl)-4-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one, 3-hydroxy-4-((2E)-3-(4-hydroxyphenyl)prop-2-enoyl)-2-(3-methylbut-2-en-1-yl)phenyl beta-D-glucopyranoside, CHEMBL453027, Q27135334 |
|---|---|
| Topological Polar Surface Area | 157.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 741.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Uniprot Id | n.a. |
| Iupac Name | (E)-1-[2-hydroxy-3-(3-methylbut-2-enyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one |
| Prediction Hob | 0.0 |
| Xlogp | 3.3 |
| Molecular Formula | C26H30O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HNRQFWQDRYQVNP-BAOGALEJSA-N |
| Fcsp3 | 0.3461538461538461 |
| Logs | -3.613 |
| Rotatable Bond Count | 8.0 |
| Logd | 1.983 |
| Compound Name | 3'-(3-Methyl-2-Butenyl)-4'-O-Beta-D-Glucopyranosyl-4,2'-Dihydroxychalcone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 486.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 486.189 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 486.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.661119685714286 |
| Inchi | InChI=1S/C26H30O9/c1-14(2)3-9-18-20(34-26-25(33)24(32)23(31)21(13-27)35-26)12-10-17(22(18)30)19(29)11-6-15-4-7-16(28)8-5-15/h3-8,10-12,21,23-28,30-33H,9,13H2,1-2H3/b11-6+/t21-,23-,24+,25-,26-/m1/s1 |
| Smiles | CC(=CCC1=C(C=CC(=C1O)C(=O)/C=C/C2=CC=C(C=C2)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Maclura Tinctoria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all