Aloeresin G
PubChem CID: 5317680
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| Compound Synonyms | Aloeresin G, HY-N11994, 287486-23-1, CS-0890418 |
|---|---|
| Topological Polar Surface Area | 152.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 952.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[7-methoxy-5-methyl-4-oxo-2-[(E)-prop-1-enyl]chromen-8-yl]oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.7 |
| Molecular Formula | C29H30O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GNJGAHVOVZSAER-YKNVIJTPSA-N |
| Fcsp3 | 0.3103448275862069 |
| Logs | -3.89 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.612 |
| Compound Name | Aloeresin G |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 538.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 538.184 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 538.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.183093543589745 |
| Inchi | InChI=1S/C29H30O10/c1-4-5-18-13-19(32)23-15(2)12-20(36-3)24(27(23)37-18)28-29(26(35)25(34)21(14-30)38-28)39-22(33)11-8-16-6-9-17(31)10-7-16/h4-13,21,25-26,28-31,34-35H,14H2,1-3H3/b5-4+,11-8+/t21-,25-,26+,28+,29-/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)OC(=O)/C=C/C4=CC=C(C=C4)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aloe Vera (Plant) Rel Props:Source_db:cmaup_ingredients