[(1S,4aR,5R,7S,7aS)-7-hydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-5-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
PubChem CID: 71574358
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL2332359 |
|---|---|
| Topological Polar Surface Area | 205.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 866.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1S,4aR,5R,7S,7aS)-7-hydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-5-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | -1.0 |
| Molecular Formula | C25H32O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CFCVAKKXAOBBDM-BKCJBEQZSA-N |
| Fcsp3 | 0.56 |
| Logs | -2.002 |
| Rotatable Bond Count | 9.0 |
| Logd | 0.051 |
| Compound Name | [(1S,4aR,5R,7S,7aS)-7-hydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-5-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 540.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 540.184 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 540.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.1092537052631593 |
| Inchi | InChI=1S/C25H32O13/c1-34-15-8-12(2-4-14(15)28)3-5-18(29)36-16-9-25(33,11-27)19-13(16)6-7-35-23(19)38-24-22(32)21(31)20(30)17(10-26)37-24/h2-8,13,16-17,19-24,26-28,30-33H,9-11H2,1H3/b5-3+/t13-,16+,17+,19+,20+,21-,22+,23-,24-,25+/m0/s1 |
| Smiles | COC1=C(C=CC(=C1)/C=C/C(=O)O[C@@H]2C[C@]([C@@H]3[C@H]2C=CO[C@H]3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)(CO)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Catalpa Ovata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all