Pierotin B
PubChem CID: 11338395
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| Compound Synonyms | PIEROTIN B, CHEMBL479503, 3-(4-hydroxyphenyl)-1-(3,7,8-trihydroxy-1-methoxydibenzofuran-4-yl)propan-1-one, 850659-40-4 |
|---|---|
| Topological Polar Surface Area | 120.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 576.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | 3-(4-hydroxyphenyl)-1-(3,7,8-trihydroxy-1-methoxydibenzofuran-4-yl)propan-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.3 |
| Molecular Formula | C22H18O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YEVIEPVZESGCLZ-UHFFFAOYSA-N |
| Fcsp3 | 0.1363636363636363 |
| Logs | -5.059 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.27 |
| Compound Name | Pierotin B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 394.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 394.105 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 394.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.174177386206897 |
| Inchi | InChI=1S/C22H18O7/c1-28-19-10-17(27)21(14(24)7-4-11-2-5-12(23)6-3-11)22-20(19)13-8-15(25)16(26)9-18(13)29-22/h2-3,5-6,8-10,23,25-27H,4,7H2,1H3 |
| Smiles | COC1=C2C3=CC(=C(C=C3OC2=C(C(=C1)O)C(=O)CCC4=CC=C(C=C4)O)O)O |
| 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