[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[7-hydroxy-5-methyl-4-oxo-2-(2-oxopropyl)chromen-8-yl]oxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
PubChem CID: 11968379
Connections displayed (default: 10).
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| Topological Polar Surface Area | 189.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1030.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[7-hydroxy-5-methyl-4-oxo-2-(2-oxopropyl)chromen-8-yl]oxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 0.4 |
| Molecular Formula | C29H30O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UKNADBIAOPDTMD-DHTPDFOQSA-N |
| Fcsp3 | 0.3448275862068966 |
| Logs | -3.722 |
| Rotatable Bond Count | 9.0 |
| Logd | 0.532 |
| Compound Name | [(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[7-hydroxy-5-methyl-4-oxo-2-(2-oxopropyl)chromen-8-yl]oxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 570.174 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 570.174 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 570.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.8579718878048808 |
| Inchi | InChI=1S/C29H30O12/c1-13-8-18(32)24(28-23(13)19(33)11-16(40-28)9-14(2)30)29-27(37)26(36)25(35)21(41-29)12-39-22(34)7-5-15-4-6-17(31)20(10-15)38-3/h4-8,10-11,21,25-27,29,31-32,35-37H,9,12H2,1-3H3/b7-5+/t21-,25-,26+,27-,29+/m1/s1 |
| Smiles | CC1=CC(=C(C2=C1C(=O)C=C(O2)CC(=O)C)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)/C=C/C4=CC(=C(C=C4)O)OC)O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aloe Vera (Plant) Rel Props:Source_db:cmaup_ingredients