3,4-Dihydroxyallylbenzene 3,4-di-O-glucoside
PubChem CID: 23757231
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| Compound Synonyms | 3,4-Dihydroxyallylbenzene 3,4-di-O-glucoside, 4-Allyl-o-phenylenebis(beta-D-glucopyranoside), MEGxp0_001429, CHEMBL3326613, SCHEMBL10028457, ACon1_001123, CHEBI:182372, AKOS040763280, NCGC00169655-01, NCGC00169655-02, 454473-97-3, NS00097642, BRD-K64954275-001-01-2, (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-prop-2-enyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol, NCGC00169655-02_C21H30O12_4-Allyl-2-(beta-D-glucopyranosyloxy)phenyl beta-D-glucopyranoside |
|---|---|
| Topological Polar Surface Area | 199.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 622.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Uniprot Id | P10253 |
| Iupac Name | (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-prop-2-enyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -1.3 |
| Molecular Formula | C21H30O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SFQLDKSMEHBZRN-LWZURRPWSA-N |
| Fcsp3 | 0.6190476190476191 |
| Logs | -1.508 |
| Rotatable Bond Count | 8.0 |
| Logd | -1.218 |
| Compound Name | 3,4-Dihydroxyallylbenzene 3,4-di-O-glucoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 474.174 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 474.174 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 474.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.5502912545454552 |
| Inchi | InChI=1S/C21H30O12/c1-2-3-9-4-5-10(30-20-18(28)16(26)14(24)12(7-22)32-20)11(6-9)31-21-19(29)17(27)15(25)13(8-23)33-21/h2,4-6,12-29H,1,3,7-8H2/t12-,13-,14-,15-,16+,17+,18-,19-,20-,21-/m1/s1 |
| Smiles | C=CCC1=CC(=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Piper Retrofractum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all