[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (E)-3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enoate
PubChem CID: 24827938
Connections displayed (default: 10).
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| Topological Polar Surface Area | 245.0 |
|---|---|
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 766.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (E)-3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enoate |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | -2.8 |
| Is Pains | True |
| Molecular Formula | C22H30O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CSLIRHDNEYVNRR-GRHQDNHFSA-N |
| Fcsp3 | 0.5909090909090909 |
| Rotatable Bond Count | 9.0 |
| Compound Name | [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (E)-3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 534.158 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 534.158 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 534.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -0.9093954000000021 |
| Inchi | InChI=1S/C22H30O15/c1-33-10-5-8(4-9(24)14(10)26)2-3-13(25)37-22-20(32)18(30)16(28)12(36-22)7-34-21-19(31)17(29)15(27)11(6-23)35-21/h2-5,11-12,15-24,26-32H,6-7H2,1H3/b3-2+/t11-,12-,15-,16-,17+,18+,19-,20-,21-,22+/m1/s1 |
| Smiles | COC1=CC(=CC(=C1O)O)/C=C/C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Anemone Tomentosa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Chrysosplenium Americanum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Olea Europaea (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Phlogacanthus Tubiflorus (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Sabia Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Woodsia Manchuriensis (Plant) Rel Props:Source_db:cmaup_ingredients