Inonoblin C
PubChem CID: 54689767
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| Compound Synonyms | Inonoblin C, 3-[4,5-dihydroxy-2-(6-methyl-4-oxopyran-2-yl)phenyl]-6-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxypyran-2-one, 3-(4,5-dihydroxy-2-(6-methyl-4-oxopyran-2-yl)phenyl)-6-((E)-2-(3,4-dihydroxyphenyl)ethenyl)-4-hydroxypyran-2-one, CHEMBL399199, CHEBI:206563 |
|---|---|
| Topological Polar Surface Area | 154.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1000.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | 3-[4,5-dihydroxy-2-(6-methyl-4-oxopyran-2-yl)phenyl]-6-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxypyran-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Molecular Formula | C25H18O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WJHRLIAIIVRKTD-DUXPYHPUSA-N |
| Fcsp3 | 0.04 |
| Logs | -4.061 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.97 |
| Compound Name | Inonoblin C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 462.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 462.095 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 462.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.1147949411764713 |
| Inchi | InChI=1S/C25H18O9/c1-12-6-14(26)8-23(33-12)16-10-20(29)21(30)11-17(16)24-22(31)9-15(34-25(24)32)4-2-13-3-5-18(27)19(28)7-13/h2-11,27-31H,1H3/b4-2+ |
| Smiles | CC1=CC(=O)C=C(O1)C2=CC(=C(C=C2C3=C(C=C(OC3=O)/C=C/C4=CC(=C(C=C4)O)O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bazzania Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Solanum Laciniatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all