methyl (1S,4aS,7aS)-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
PubChem CID: 44255238
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| Compound Synonyms | CHEMBL1078425 |
|---|---|
| Topological Polar Surface Area | 181.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 937.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | methyl (1S,4aS,7aS)-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | -0.6 |
| Is Pains | False |
| Molecular Formula | C26H30O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IVYAOUHUAWZJDB-UZOBGTHZSA-N |
| Fcsp3 | 0.4615384615384615 |
| Rotatable Bond Count | 10.0 |
| Compound Name | methyl (1S,4aS,7aS)-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 534.174 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 534.174 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 534.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.23912890526316 |
| Inchi | InChI=1S/C26H30O12/c1-34-24(33)17-11-36-25(20-14(10-27)5-8-16(17)20)38-26-23(32)22(31)21(30)18(37-26)12-35-19(29)9-4-13-2-6-15(28)7-3-13/h2-7,9,11,16,18,20-23,25-28,30-32H,8,10,12H2,1H3/b9-4+/t16-,18-,20-,21-,22+,23-,25+,26+/m1/s1 |
| Smiles | COC(=O)C1=CO[C@H]([C@H]2[C@@H]1CC=C2CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)/C=C/C4=CC=C(C=C4)O)O)O)O |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gardenia Jasminoides (Plant) Rel Props:Source_db:cmaup_ingredients