Interfungin A
PubChem CID: 54726789
Connections displayed (default: 10).
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| Compound Synonyms | interfungin A, 6-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-3-[(1Z,3Z)-1-(3,4-dihydroxyphenyl)-3-hydroxy-5-oxohexa-1,3-dien-2-yl]-4-hydroxypyran-2-one, 6-((E)-2-(3,4-dihydroxyphenyl)ethenyl)-3-((1Z,3Z)-1-(3,4-dihydroxyphenyl)-3-hydroxy-5-oxohexa-1,3-dien-2-yl)-4-hydroxypyran-2-one, CHEMBL388592, CHEBI:200510 |
|---|---|
| Topological Polar Surface Area | 165.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 955.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | 6-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-3-[(1Z,3Z)-1-(3,4-dihydroxyphenyl)-3-hydroxy-5-oxohexa-1,3-dien-2-yl]-4-hydroxypyran-2-one |
| Prediction Hob | 0.0 |
| Xlogp | 3.6 |
| Molecular Formula | C25H20O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SDJYPLYGBCMOGL-RRAWIICHSA-N |
| Fcsp3 | 0.04 |
| Logs | -3.635 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.572 |
| Compound Name | Interfungin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 464.111 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 464.111 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 464.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -3.698005905882354 |
| Inchi | InChI=1S/C25H20O9/c1-13(26)8-20(29)17(9-15-4-7-19(28)22(31)11-15)24-23(32)12-16(34-25(24)33)5-2-14-3-6-18(27)21(30)10-14/h2-12,27-32H,1H3/b5-2+,17-9+,20-8- |
| Smiles | CC(=O)/C=C(/C(=C\C1=CC(=C(C=C1)O)O)/C2=C(C=C(OC2=O)/C=C/C3=CC(=C(C=C3)O)O)O)\O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Commiphora Mukul (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Tanacetum Parthenium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all