Mucusisoflavone A
PubChem CID: 53344646
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Mucusisoflavone A, CHEBI:69741, rel-3-(3-{(E)-2-[(1S,2S)-5'-(5,7-dihydroxy-4-oxo-4H-1-benzopyran-3-yl)-2'-hydroxy-2,5-dimethyl[1,2,3,4-tetrahydro[1,1'-biphenyl]]-2-yl]ethenyl}-4-hydroxyphenyl)-5,7-dihydroxy-4H-1-benzopyran-4-one, 3-(3-((E)-2-((1S,2S)-2-(5-(5,7-dihydroxy-4-oxochromen-3-yl)-2-hydroxyphenyl)-1,4-dimethylcyclohex-3-en-1-yl)ethenyl)-4-hydroxyphenyl)-5,7-dihydroxychromen-4-one, 3-[3-[(E)-2-[(1S,2S)-2-[5-(5,7-dihydroxy-4-oxochromen-3-yl)-2-hydroxyphenyl]-1,4-dimethylcyclohex-3-en-1-yl]ethenyl]-4-hydroxyphenyl]-5,7-dihydroxychromen-4-one, rel-3-(3-((E)-2-((1S,2S)-5'-(5,7-dihydroxy-4-oxo-4H-1-benzopyran-3-yl)-2'-hydroxy-2,5-dimethyl(1,2,3,4-tetrahydro(1,1'-biphenyl))-2-yl)ethenyl)-4-hydroxyphenyl)-5,7-dihydroxy-4H-1-benzopyran-4-one, CHEMBL1812483, Q27138086 |
|---|---|
| Topological Polar Surface Area | 174.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 50.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1430.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 3-[3-[(E)-2-[(1S,2S)-2-[5-(5,7-dihydroxy-4-oxochromen-3-yl)-2-hydroxyphenyl]-1,4-dimethylcyclohex-3-en-1-yl]ethenyl]-4-hydroxyphenyl]-5,7-dihydroxychromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 7.7 |
| Molecular Formula | C40H32O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UXLMHNXEKOQLBQ-DCAFODOZSA-N |
| Fcsp3 | 0.15 |
| Logs | -3.218 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.798 |
| Compound Name | Mucusisoflavone A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 672.2 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 672.2 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 672.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -8.022453200000001 |
| Inchi | InChI=1S/C40H32O10/c1-20-7-9-40(2,10-8-23-12-21(3-5-30(23)43)27-18-49-34-16-24(41)14-32(45)36(34)38(27)47)29(11-20)26-13-22(4-6-31(26)44)28-19-50-35-17-25(42)15-33(46)37(35)39(28)48/h3-6,8,10-19,29,41-46H,7,9H2,1-2H3/b10-8+/t29-,40+/m1/s1 |
| Smiles | CC1=C[C@@H]([C@](CC1)(C)/C=C/C2=C(C=CC(=C2)C3=COC4=CC(=CC(=C4C3=O)O)O)O)C5=C(C=CC(=C5)C6=COC7=CC(=CC(=C7C6=O)O)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ficus Mucuso (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all