Piperaduncin B
PubChem CID: 442455
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| Compound Synonyms | Piperaduncin B, 155023-55-5, CHEBI:8234, methyl 4-hydroxy-3-[(2S,3S)-6-hydroxy-2-(2-hydroxypropan-2-yl)-4-methoxy-7-(3-phenylpropanoyl)-2,3-dihydro-1-benzofuran-3-yl]benzoate, CHEMBL486612, DTXSID50331831, LMPK12120468, C09829, Q27108011, 2'-hydroxy-4'-methoxy-2'-(1-hydroxy-1-methylethyl)-2'',3''-dihy- drofurano(4'',5''-5',6'')-3''-(2-hydroxy-5-methoxycarbonylphenyl)dihydrochalcone |
|---|---|
| Topological Polar Surface Area | 123.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 793.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | methyl 4-hydroxy-3-[(2S,3S)-6-hydroxy-2-(2-hydroxypropan-2-yl)-4-methoxy-7-(3-phenylpropanoyl)-2,3-dihydro-1-benzofuran-3-yl]benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 4.6 |
| Molecular Formula | C29H30O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KGNWKZGVYSTAOX-HOFKKMOUSA-N |
| Fcsp3 | 0.3103448275862069 |
| Logs | -3.107 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.493 |
| Compound Name | Piperaduncin B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 506.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 506.194 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 506.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.6572162000000015 |
| Inchi | InChI=1S/C29H30O8/c1-29(2,34)27-23(18-14-17(28(33)36-4)11-13-19(18)30)25-22(35-3)15-21(32)24(26(25)37-27)20(31)12-10-16-8-6-5-7-9-16/h5-9,11,13-15,23,27,30,32,34H,10,12H2,1-4H3/t23-,27-/m0/s1 |
| Smiles | CC(C)([C@@H]1[C@H](C2=C(C=C(C(=C2O1)C(=O)CCC3=CC=CC=C3)O)OC)C4=C(C=CC(=C4)C(=O)OC)O)O |
| Nring | 4.0 |
| 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