Dihydrophaseic acid 4-O-beta-D-glucoside
PubChem CID: 11988281
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| Compound Synonyms | dihydrophaseic acid 4-O-beta-D-glucoside, CHEBI:23758, (2Z,4E)-5-[(1R,3S,5R,8S)-3-(beta-D-glucopyranosyloxy)-8-hydroxy-1,5-dimethyl-6-oxabicyclo[3.2.1]oct-8-yl]-3-methylpenta-2,4-dienoic acid, (2Z,4E)-5-[(1R,3S,5R,8S)-8-hydroxy-1,5-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxabicyclo[3.2.1]octan-8-yl]-3-methylpenta-2,4-dienoic acid, (2Z,4E)-5-((1R,3S,5R,8S)-3-(beta-D-glucopyranosyloxy)-8-hydroxy-1,5-dimethyl-6-oxabicyclo(3.2.1)oct-8-yl)-3-methylpenta-2,4-dienoic acid, (2Z,4E)-5-((1R,3S,5R,8S)-8-hydroxy-1,5-dimethyl-3-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-6-oxabicyclo(3.2.1)octan-8-yl)-3-methylpenta-2,4-dienoic acid, Dihydrophaseic acid 4'-O-beta-D-glucopyranoside, AKOS040734351, dihydrophaseic acid-4-O-beta-glucoside, Q27109813 |
|---|---|
| Topological Polar Surface Area | 166.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 752.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (2Z,4E)-5-[(1R,3S,5R,8S)-8-hydroxy-1,5-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxabicyclo[3.2.1]octan-8-yl]-3-methylpenta-2,4-dienoic acid |
| Prediction Hob | 0.0 |
| Xlogp | -0.7 |
| Molecular Formula | C21H32O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UHHVHDDICOEBTQ-WTZDRGJSSA-N |
| Fcsp3 | 0.7619047619047619 |
| Logs | -1.883 |
| Rotatable Bond Count | 6.0 |
| Logd | -0.663 |
| Compound Name | Dihydrophaseic acid 4-O-beta-D-glucoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 444.2 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 444.2 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 444.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -2.5652078000000005 |
| Inchi | InChI=1S/C21H32O10/c1-11(6-14(23)24)4-5-21(28)19(2)7-12(8-20(21,3)29-10-19)30-18-17(27)16(26)15(25)13(9-22)31-18/h4-6,12-13,15-18,22,25-28H,7-10H2,1-3H3,(H,23,24)/b5-4+,11-6-/t12-,13+,15+,16-,17+,18+,19+,20+,21-/m0/s1 |
| Smiles | C/C(=C/C(=O)O)/C=C/[C@@]1([C@@]2(C[C@@H](C[C@]1(OC2)C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aloe Ruspoliana (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Artemisia Anomala (Plant) Rel Props:Source_db:cmaup_ingredients