Aloenin B
PubChem CID: 6442939
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| Compound Synonyms | Aloenin B, 106533-41-9, 1212075-61-0, HY-N10422, AKOS040736387, [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(4-methoxy-6-oxopyran-2-yl)-3-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate, TS-10137, (2R)-2,3-Dihydro-5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-4H-1-benzopyran-4-one, 2H-Pyran-2-one, 6-[4-(beta-D-glucopyranosyloxy)-2-[[2-O-[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]-beta-D-glucopyranosyl]oxy]-6-methylphenyl]-4-methoxy- |
|---|---|
| Topological Polar Surface Area | 261.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 51.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1280.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(4-methoxy-6-oxopyran-2-yl)-3-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 0.5 |
| Molecular Formula | C34H38O17 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IZBGWXJOIXZDBF-WLFSTHIVSA-N |
| Fcsp3 | 0.4117647058823529 |
| Logs | -2.86 |
| Rotatable Bond Count | 12.0 |
| Logd | 0.239 |
| Compound Name | Aloenin B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 718.211 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 718.211 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 718.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.4040746705882383 |
| Inchi | InChI=1S/C34H38O17/c1-15-9-19(46-33-31(44)29(42)27(40)22(13-35)49-33)11-21(26(15)20-10-18(45-2)12-25(39)47-20)48-34-32(30(43)28(41)23(14-36)50-34)51-24(38)8-5-16-3-6-17(37)7-4-16/h3-12,22-23,27-37,40-44H,13-14H2,1-2H3/b8-5+/t22-,23-,27-,28-,29+,30+,31-,32-,33-,34-/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[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 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