Sekikaic acid
PubChem CID: 12315460
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| Compound Synonyms | Sekikaic acid, 607-11-4, 2-hydroxy-3-(2-hydroxy-4-methoxy-6-propylbenzoyl)oxy-4-methoxy-6-propylbenzoic acid, 2-Hydroxy-3-[(2-hydroxy-4-methoxy-6-propylbenzoyl)oxy]-4-methoxy-6-propylbenzoic acid, Sekikaate, CHEMBL4649759, CHEBI:144301, AAA60711, HY-N7729, CS-0135982, 2-Hydroxy-3-(2-hydroxy-4-methoxy-6-propylbenzoyloxy)-4-methoxy-6-propylbenzoate, 2-hydroxy-3-(2-hydroxy-4-methoxy-6-propylbenzoyloxy)-4-methoxy-6-propylbenzoic acid |
|---|---|
| Topological Polar Surface Area | 123.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 567.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-hydroxy-3-(2-hydroxy-4-methoxy-6-propylbenzoyl)oxy-4-methoxy-6-propylbenzoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 5.9 |
| Molecular Formula | C22H26O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CPHXGYQLOSNELY-UHFFFAOYSA-N |
| Fcsp3 | 0.3636363636363636 |
| Logs | -3.767 |
| Rotatable Bond Count | 10.0 |
| Logd | 3.9 |
| Compound Name | Sekikaic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 418.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 418.163 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 418.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.7684404 |
| Inchi | InChI=1S/C22H26O8/c1-5-7-12-9-14(28-3)11-15(23)17(12)22(27)30-20-16(29-4)10-13(8-6-2)18(19(20)24)21(25)26/h9-11,23-24H,5-8H2,1-4H3,(H,25,26) |
| Smiles | CCCC1=CC(=C(C(=C1C(=O)O)O)OC(=O)C2=C(C=C(C=C2O)OC)CCC)OC |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bulbophyllum Odoratissimum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Conyza Bonariensis (Plant) Rel Props:Source_db:cmaup_ingredients