Mucusisoflavone B
PubChem CID: 53344648
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| Compound Synonyms | Mucusisoflavone B, CHEBI:69742, rel-(2'R,4'S)-2'-{(E)-2-[5-(5,7-dihydroxy-4-oxo-4H-1-benzopyran-3-yl)-2-hydroxyphenyl]ethenyl}-5,7-dihydroxy-2'-methyl-4'-(2-methylprop-1-en-1-yl)-3',4'-dihydro-2'H,4H-[3,6'-bi-1-benzopyran]-4-one, 3-(3-((E)-2-((2R,4S)-6-(5,7-dihydroxy-4-oxochromen-3-yl)-2-methyl-4-(2-methylprop-1-enyl)-3,4-dihydrochromen-2-yl)ethenyl)-4-hydroxyphenyl)-5,7-dihydroxychromen-4-one, 3-[3-[(E)-2-[(2R,4S)-6-(5,7-dihydroxy-4-oxochromen-3-yl)-2-methyl-4-(2-methylprop-1-enyl)-3,4-dihydrochromen-2-yl]ethenyl]-4-hydroxyphenyl]-5,7-dihydroxychromen-4-one, rel-(2'R,4'S)-2'-((E)-2-(5-(5,7-dihydroxy-4-oxo-4H-1-benzopyran-3-yl)-2-hydroxyphenyl)ethenyl)-5,7-dihydroxy-2'-methyl-4'-(2-methylprop-1-en-1-yl)-3',4'-dihydro-2'H,4H-(3,6'-bi-1-benzopyran)-4-one, CHEMBL1812484, Q27138087 |
|---|---|
| Topological Polar Surface Area | 163.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 50.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1430.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 3-[3-[(E)-2-[(2R,4S)-6-(5,7-dihydroxy-4-oxochromen-3-yl)-2-methyl-4-(2-methylprop-1-enyl)-3,4-dihydrochromen-2-yl]ethenyl]-4-hydroxyphenyl]-5,7-dihydroxychromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 7.9 |
| Molecular Formula | C40H32O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OPQNVODKGMOOPC-ZJVGCZFCSA-N |
| Fcsp3 | 0.15 |
| Logs | -2.793 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.003 |
| Compound Name | Mucusisoflavone B |
| 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 | -8.1673532 |
| Inchi | InChI=1S/C40H32O10/c1-20(2)10-24-17-40(3,50-33-7-5-22(12-27(24)33)29-19-49-35-16-26(42)14-32(45)37(35)39(29)47)9-8-23-11-21(4-6-30(23)43)28-18-48-34-15-25(41)13-31(44)36(34)38(28)46/h4-16,18-19,24,41-45H,17H2,1-3H3/b9-8+/t24-,40+/m1/s1 |
| Smiles | CC(=C[C@@H]1C[C@](OC2=C1C=C(C=C2)C3=COC4=CC(=CC(=C4C3=O)O)O)(C)/C=C/C5=C(C=CC(=C5)C6=COC7=CC(=CC(=C7C6=O)O)O)O)C |
| 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