Piperaduncin A
PubChem CID: 10480725
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| Compound Synonyms | PIPERADUNCIN A, methyl 3-[1-[2,4-dihydroxy-6-methoxy-3-(3-phenylpropanoyl)phenyl]-3-methylbut-2-enyl]-4-hydroxybenzoate, Methyl 3-((1R)-1-(2,4-dihydroxy-6-methoxy-3-(3-phenylpropanoyl)phenyl)-3-methylbut-2-en-1-yl)-4-hydroxybenzoic acid, methyl 3-(1-(2,4-dihydroxy-6-methoxy-3-(3-phenylpropanoyl)phenyl)-3-methylbut-2-enyl)-4-hydroxybenzoate, Methyl 3-[(1R)-1-[2,4-dihydroxy-6-methoxy-3-(3-phenylpropanoyl)phenyl]-3-methylbut-2-en-1-yl]-4-hydroxybenzoic acid, CHEMBL486010, CHEBI:185620, LMPK12120474, 155023-54-4 |
|---|---|
| Topological Polar Surface Area | 113.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 755.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 3-[1-[2,4-dihydroxy-6-methoxy-3-(3-phenylpropanoyl)phenyl]-3-methylbut-2-enyl]-4-hydroxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | 6.2 |
| Molecular Formula | C29H30O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UWDJCYWVPNETPR-UHFFFAOYSA-N |
| Fcsp3 | 0.2413793103448276 |
| Logs | -3.625 |
| Rotatable Bond Count | 10.0 |
| Logd | 3.808 |
| Compound Name | Piperaduncin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 490.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 490.199 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 490.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.491122400000001 |
| Inchi | InChI=1S/C29H30O7/c1-17(2)14-21(20-15-19(29(34)36-4)11-13-22(20)30)26-25(35-3)16-24(32)27(28(26)33)23(31)12-10-18-8-6-5-7-9-18/h5-9,11,13-16,21,30,32-33H,10,12H2,1-4H3 |
| Smiles | CC(=CC(C1=C(C=CC(=C1)C(=O)OC)O)C2=C(C=C(C(=C2O)C(=O)CCC3=CC=CC=C3)O)OC)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Piper Aduncum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all