3-[(2Z)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-4-methoxy-6-phenethyl-benzoic acid
PubChem CID: 44601732
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| Compound Synonyms | MLS002630966, SMR001544281, 4a4w, CHEMBL1729254, BDBM89212, cid_44601732, HMS3098A08, 3-[(2Z)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-4-methoxy-6-(2-phenylethyl)benzoic acid, 3-[(2Z)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-4-methoxy-6-phenethyl-benzoic acid, 3-[(2Z)-3,7-dimethylocta-2,6-dienyl]-4-methoxy-2-oxidanyl-6-(2-phenylethyl)benzoic acid |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 584.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-[(2Z)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-4-methoxy-6-(2-phenylethyl)benzoic acid |
| Prediction Hob | 1.0 |
| Target Id | NPT99 |
| Xlogp | 7.6 |
| Molecular Formula | C26H32O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DKNIJLWIVUCTHW-UYRXBGFRSA-N |
| Fcsp3 | 0.3461538461538461 |
| Logs | -4.269 |
| Rotatable Bond Count | 10.0 |
| Logd | 4.658 |
| Compound Name | 3-[(2Z)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-4-methoxy-6-phenethyl-benzoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 408.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 408.23 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 408.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.809535600000001 |
| Inchi | InChI=1S/C26H32O4/c1-18(2)9-8-10-19(3)13-16-22-23(30-4)17-21(24(25(22)27)26(28)29)15-14-20-11-6-5-7-12-20/h5-7,9,11-13,17,27H,8,10,14-16H2,1-4H3,(H,28,29)/b19-13- |
| Smiles | CC(=CCC/C(=C\CC1=C(C=C(C(=C1O)C(=O)O)CCC2=CC=CC=C2)OC)/C)C |
| 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