[(2S,3R,4R,5S,6S)-6-[(2S,3R)-3-(3,4-dihydroxyphenyl)-2,3-dihydroxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
PubChem CID: 163017629
Connections displayed (default: 10).
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| Topological Polar Surface Area | 216.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 766.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(2S,3R,4R,5S,6S)-6-[(2S,3R)-3-(3,4-dihydroxyphenyl)-2,3-dihydroxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | -0.8 |
| Molecular Formula | C25H30O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VOCXWBLGPXICCY-POOMINTPSA-N |
| Fcsp3 | 0.4 |
| Logs | -2.138 |
| Rotatable Bond Count | 11.0 |
| Logd | -0.095 |
| Compound Name | [(2S,3R,4R,5S,6S)-6-[(2S,3R)-3-(3,4-dihydroxyphenyl)-2,3-dihydroxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 538.169 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 538.169 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 538.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.1760966105263173 |
| Inchi | InChI=1S/C25H30O13/c1-35-18-8-12(2-5-15(18)27)3-7-20(30)36-11-19-22(32)23(33)24(34)25(38-19)37-10-17(29)21(31)13-4-6-14(26)16(28)9-13/h2-9,17,19,21-29,31-34H,10-11H2,1H3/b7-3+/t17-,19-,21+,22-,23+,24-,25-/m0/s1 |
| Smiles | COC1=C(C=CC(=C1)/C=C/C(=O)OC[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)OC[C@@H]([C@@H](C3=CC(=C(C=C3)O)O)O)O)O)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Clausena Lenis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Echinopsis Spachiana (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Launaea Arborescens (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Macrotomia Ugamensis (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Piptanthus Mongolicus (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Piptanthus Nepalensis (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Reichardia Gaditana (Plant) Rel Props:Source_db:cmaup_ingredients