Pierotin A
PubChem CID: 11192582
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | PIEROTIN A, 1-(3-((2,4-dihydroxy-3-(3-(4-hydroxyphenyl)propanoyl)-6-methoxyphenyl)methyl)-2,6-dihydroxy-4-methoxyphenyl)-3-(4-hydroxyphenyl)propan-1-one, 1-[3-[[2,4-dihydroxy-3-[3-(4-hydroxyphenyl)propanoyl]-6-methoxyphenyl]methyl]-2,6-dihydroxy-4-methoxyphenyl]-3-(4-hydroxyphenyl)propan-1-one, CHEMBL451422, 850659-38-0 |
|---|---|
| Topological Polar Surface Area | 174.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 813.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | 1-[3-[[2,4-dihydroxy-3-[3-(4-hydroxyphenyl)propanoyl]-6-methoxyphenyl]methyl]-2,6-dihydroxy-4-methoxyphenyl]-3-(4-hydroxyphenyl)propan-1-one |
| Prediction Hob | 0.0 |
| Xlogp | 5.9 |
| Molecular Formula | C33H32O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FLBZSYKHHHOVLP-UHFFFAOYSA-N |
| Fcsp3 | 0.2121212121212121 |
| Logs | -3.152 |
| Rotatable Bond Count | 12.0 |
| Logd | 3.442 |
| Compound Name | Pierotin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 588.2 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 588.2 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 588.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.833699055813955 |
| Inchi | InChI=1S/C33H32O10/c1-42-28-16-26(38)30(24(36)13-7-18-3-9-20(34)10-4-18)32(40)22(28)15-23-29(43-2)17-27(39)31(33(23)41)25(37)14-8-19-5-11-21(35)12-6-19/h3-6,9-12,16-17,34-35,38-41H,7-8,13-15H2,1-2H3 |
| Smiles | COC1=C(C(=C(C(=C1)O)C(=O)CCC2=CC=C(C=C2)O)O)CC3=C(C=C(C(=C3O)C(=O)CCC4=CC=C(C=C4)O)O)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pieris Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all