3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-[(Z)-2-phenylethenyl]benzoic acid
PubChem CID: 137635070
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| Compound Synonyms | CHEMBL4063159 |
|---|---|
| Topological Polar Surface Area | 77.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 608.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-[(Z)-2-phenylethenyl]benzoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 7.3 |
| Molecular Formula | C25H28O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WHNBKYRXAOMPAE-NTMPRHFZSA-N |
| Fcsp3 | 0.24 |
| Logs | -3.237 |
| Rotatable Bond Count | 8.0 |
| Logd | 4.012 |
| Compound Name | 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-[(Z)-2-phenylethenyl]benzoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 392.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 392.199 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 392.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -6.675875896551724 |
| Inchi | InChI=1S/C25H28O4/c1-17(2)8-7-9-18(3)12-15-21-22(26)16-20(23(24(21)27)25(28)29)14-13-19-10-5-4-6-11-19/h4-6,8,10-14,16,26-27H,7,9,15H2,1-3H3,(H,28,29)/b14-13-,18-12+ |
| Smiles | CC(=CCC/C(=C/CC1=C(C=C(C(=C1O)C(=O)O)/C=C\C2=CC=CC=C2)O)/C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Amorpha Fruticosa (Plant) Rel Props:Source_db:cmaup_ingredients