(1S,4aS,7aS)-7-[[(E)-3-[(2R,3S)-7-hydroxy-2-(3-hydroxy-5-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoyl]oxymethyl]-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid
PubChem CID: 162973998
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 251.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 51.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1330.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1S,4aS,7aS)-7-[[(E)-3-[(2R,3S)-7-hydroxy-2-(3-hydroxy-5-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoyl]oxymethyl]-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | -0.1 |
| Molecular Formula | C35H38O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WJIBQUKBEVAHAF-YIGWBOCFSA-N |
| Fcsp3 | 0.4285714285714285 |
| Logs | -3.789 |
| Rotatable Bond Count | 12.0 |
| Logd | 0.793 |
| Compound Name | (1S,4aS,7aS)-7-[[(E)-3-[(2R,3S)-7-hydroxy-2-(3-hydroxy-5-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoyl]oxymethyl]-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 714.216 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 714.216 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 714.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.590090247058827 |
| Inchi | InChI=1S/C35H38O16/c1-46-19-9-17(8-18(38)10-19)31-22(11-36)21-6-15(7-24(39)32(21)50-31)2-5-26(40)47-13-16-3-4-20-23(33(44)45)14-48-34(27(16)20)51-35-30(43)29(42)28(41)25(12-37)49-35/h2-3,5-10,14,20,22,25,27-31,34-39,41-43H,4,11-13H2,1H3,(H,44,45)/b5-2+/t20-,22-,25-,27-,28-,29+,30-,31+,34+,35+/m1/s1 |
| Smiles | COC1=CC(=CC(=C1)O)[C@H]2[C@@H](C3=C(O2)C(=CC(=C3)/C=C/C(=O)OCC4=CC[C@H]5[C@@H]4[C@@H](OC=C5C(=O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)CO |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Caragana Sinica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Genista Tinctoria (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Saprosma Scortechinii (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Tanacetum Cinerariifolium (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Tetragonia Tetragonioides (Plant) Rel Props:Source_db:cmaup_ingredients