(1S,4aS,7aS)-7-[[(E)-3-[(2R,3S)-7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-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: 162889766
Connections displayed (default: 10).
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| Topological Polar Surface Area | 261.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 53.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1370.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1S,4aS,7aS)-7-[[(E)-3-[(2R,3S)-7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-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 | C36H40O17 |
| Prediction Swissadme | 0.0 |
| Inchi Key | TVWSTEITDYJUBB-BNEOTGITSA-N |
| Fcsp3 | 0.4444444444444444 |
| Logs | -3.436 |
| Rotatable Bond Count | 13.0 |
| Logd | 0.543 |
| Compound Name | (1S,4aS,7aS)-7-[[(E)-3-[(2R,3S)-7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-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 | 744.227 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 744.227 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 744.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.6847809698113245 |
| Inchi | InChI=1S/C36H40O17/c1-47-23-9-17(10-24(48-2)28(23)41)32-20(11-37)19-7-15(8-22(39)33(19)52-32)3-6-26(40)49-13-16-4-5-18-21(34(45)46)14-50-35(27(16)18)53-36-31(44)30(43)29(42)25(12-38)51-36/h3-4,6-10,14,18,20,25,27,29-32,35-39,41-44H,5,11-13H2,1-2H3,(H,45,46)/b6-3+/t18-,20-,25-,27-,29-,30+,31-,32+,35+,36+/m1/s1 |
| Smiles | COC1=CC(=CC(=C1O)OC)[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