Aloenin-2'-p-coumaroyl ester
PubChem CID: 14211227
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| Compound Synonyms | Aloenin-2'-p-coumaroyl ester, 106533-35-1, EX-A9087F, 2-Propenoic acid, 3-(4-hydroxyphenyl)-, 2'-ester with6-[2-(b-D-glucopyranosyloxy)-4-hydroxy-6-methylphenyl]-4-methoxy-2H-pyran-2-one, (E)-, HY-N11992, CS-0890415, [(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[5-hydroxy-2-(4-methoxy-6-oxopyran-2-yl)-3-methylphenoxy]-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate |
|---|---|
| Topological Polar Surface Area | 181.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 984.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[5-hydroxy-2-(4-methoxy-6-oxopyran-2-yl)-3-methylphenoxy]-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.3 |
| Molecular Formula | C28H28O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AVKZBTISTJWNNL-MKNNQNITSA-N |
| Fcsp3 | 0.2857142857142857 |
| Logs | -3.633 |
| Rotatable Bond Count | 9.0 |
| Logd | 2.25 |
| Compound Name | Aloenin-2'-p-coumaroyl ester |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 556.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 556.158 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 556.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.808924000000002 |
| Inchi | InChI=1S/C28H28O12/c1-14-9-17(31)10-19(24(14)20-11-18(36-2)12-23(33)37-20)38-28-27(26(35)25(34)21(13-29)39-28)40-22(32)8-5-15-3-6-16(30)7-4-15/h3-12,21,25-31,34-35H,13H2,1-2H3/b8-5+/t21-,25-,26+,27-,28-/m1/s1 |
| Smiles | CC1=CC(=CC(=C1C2=CC(=CC(=O)O2)OC)O[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)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aloe Africana (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Aloe Ferox (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Aloe Spicata (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Aloe Vera (Plant) Rel Props:Source_db:cmaup_ingredients