C-2'-decoumaroyl-aloeresin G
PubChem CID: 70697807
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| Compound Synonyms | C-2'-decoumaroyl-aloeresin G, CHEBI:65730, C-2 inverted exclamation marka-Decoumaroylaloeresin G, 2-(E)-Propenyl-7-methoxy-8-C-beta-D-glucopyranosyl-5-methyl-chromone, (1S)-1,5-anhydro-1-{7-methoxy-5-methyl-4-oxo-2-[(1E)-prop-1-en-1-yl]-4H-chromen-8-yl}-D-glucitol, 7-methoxy-5-methyl-2-[(E)-prop-1-enyl]-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one, (1S)-1,5-anhydro-1-(7-methoxy-5-methyl-4-oxo-2-((1E)-prop-1-en-1-yl)-4H-chromen-8-yl)-D-glucitol, 7-methoxy-5-methyl-2-((E)-prop-1-enyl)-8-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)chromen-4-one, HY-N12447, CS-0906968, Q27134214, 1059182-21-6 |
|---|---|
| Topological Polar Surface Area | 126.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 632.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 7-methoxy-5-methyl-2-[(E)-prop-1-enyl]-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.4 |
| Molecular Formula | C20H24O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MLEBNHHZBNKVMI-VBCQJRRHSA-N |
| Fcsp3 | 0.45 |
| Logs | -3.07 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.788 |
| Compound Name | C-2'-decoumaroyl-aloeresin G |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 392.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 392.147 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 392.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.052690514285715 |
| Inchi | InChI=1S/C20H24O8/c1-4-5-10-7-11(22)14-9(2)6-12(26-3)15(19(14)27-10)20-18(25)17(24)16(23)13(8-21)28-20/h4-7,13,16-18,20-21,23-25H,8H2,1-3H3/b5-4+/t13-,16-,17+,18-,20+/m1/s1 |
| Smiles | C/C=C/C1=CC(=O)C2=C(O1)C(=C(C=C2C)OC)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aloe Vera (Plant) Rel Props:Source_db:cmaup_ingredients