2,4-dihydroxy-3-[(2E,6S)-6-hydroxy-3,7-dimethylocta-2,7-dienyl]-6-(2-phenylethyl)benzoic acid
PubChem CID: 137637028
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| Compound Synonyms | CHEMBL4061024, SCHEMBL22848304 |
|---|---|
| Topological Polar Surface Area | 98.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 592.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 2,4-dihydroxy-3-[(2E,6S)-6-hydroxy-3,7-dimethylocta-2,7-dienyl]-6-(2-phenylethyl)benzoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 6.3 |
| Molecular Formula | C25H30O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OSAPQZYGYQYEHN-XHNXRLJJSA-N |
| Fcsp3 | 0.32 |
| Logs | -3.705 |
| Rotatable Bond Count | 10.0 |
| Logd | 3.21 |
| Compound Name | 2,4-dihydroxy-3-[(2E,6S)-6-hydroxy-3,7-dimethylocta-2,7-dienyl]-6-(2-phenylethyl)benzoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 410.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 410.209 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 410.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.990162000000001 |
| Inchi | InChI=1S/C25H30O5/c1-16(2)21(26)14-10-17(3)9-13-20-22(27)15-19(23(24(20)28)25(29)30)12-11-18-7-5-4-6-8-18/h4-9,15,21,26-28H,1,10-14H2,2-3H3,(H,29,30)/b17-9+/t21-/m0/s1 |
| Smiles | CC(=C)[C@H](CC/C(=C/CC1=C(C=C(C(=C1O)C(=O)O)CCC2=CC=CC=C2)O)/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