Aloeresin D
PubChem CID: 14211225
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| Compound Synonyms | Aloeresin D, 105317-67-7, CHEMBL5187969, [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[(2R)-2-hydroxypropyl]-7-methoxy-5-methyl-4-oxochromen-8-yl]oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate, Aloeresin D (Standard), HY-N2215R, HY-N2215, BDBM50600327, AKOS037515069, FA74498, DA-60941, MS-30139, CS-0019534 |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 172.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Inchi Key | OUGNWRCWQLUXHX-ACWXGELRSA-N |
| Fcsp3 | 0.3793103448275862 |
| Rotatable Bond Count | 9.0 |
| Heavy Atom Count | 40.0 |
| Compound Name | Aloeresin D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 556.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 556.194 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 942.0 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 556.6 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[(2R)-2-hydroxypropyl]-7-methoxy-5-methyl-4-oxochromen-8-yl]oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Prediction Hob | 0.0 |
| Esol | -3.591196800000001 |
| Inchi | InChI=1S/C29H32O11/c1-14-10-20(37-3)24(27-23(14)19(33)12-18(38-27)11-15(2)31)28-29(26(36)25(35)21(13-30)39-28)40-22(34)9-6-16-4-7-17(32)8-5-16/h4-10,12,15,21,25-26,28-32,35-36H,11,13H2,1-3H3/b9-6+/t15-,21-,25-,26+,28+,29-/m1/s1 |
| Smiles | CC1=CC(=C(C2=C1C(=O)C=C(O2)C[C@@H](C)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)OC |
| Xlogp | 1.7 |
| Defined Bond Stereocenter Count | 1.0 |
| Molecular Formula | C29H32O11 |
- 1. Outgoing r'ship
FOUND_INto/from Aloe Africana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Aloe Barbadensis (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Aloe Ferox (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Aloe Spicata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Aloe Vera (Plant) Rel Props:Source_db:cmaup_ingredients