2-hydroxy-3-[(2E,6S)-6-hydroxy-3,7-dimethylocta-2,7-dienyl]-4-methoxy-6-(2-phenylethyl)benzoic acid
PubChem CID: 137643337
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| Compound Synonyms | CHEMBL4085838, SCHEMBL22848299 |
|---|---|
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 607.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 2-hydroxy-3-[(2E,6S)-6-hydroxy-3,7-dimethylocta-2,7-dienyl]-4-methoxy-6-(2-phenylethyl)benzoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 6.6 |
| Molecular Formula | C26H32O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QRWBUAFMONRJFW-RJSQPESZSA-N |
| Fcsp3 | 0.3461538461538461 |
| Logs | -4.217 |
| Rotatable Bond Count | 11.0 |
| Logd | 3.675 |
| Compound Name | 2-hydroxy-3-[(2E,6S)-6-hydroxy-3,7-dimethylocta-2,7-dienyl]-4-methoxy-6-(2-phenylethyl)benzoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 424.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 424.225 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 424.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.209481012903225 |
| Inchi | InChI=1S/C26H32O5/c1-17(2)22(27)15-11-18(3)10-14-21-23(31-4)16-20(24(25(21)28)26(29)30)13-12-19-8-6-5-7-9-19/h5-10,16,22,27-28H,1,11-15H2,2-4H3,(H,29,30)/b18-10+/t22-/m0/s1 |
| Smiles | CC(=C)[C@H](CC/C(=C/CC1=C(C=C(C(=C1O)C(=O)O)CCC2=CC=CC=C2)OC)/C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Amorpha Fruticosa (Plant) Rel Props:Source_db:cmaup_ingredients