Eriosemaone A
PubChem CID: 11742973
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| Compound Synonyms | eriosemaone A, (2S)-2-(2,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-6-(3-methylbut-2-enyl)-2,3-dihydropyrano[2,3-h]chromen-4-one, (2S)-2-(2,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-6-(3-methylbut-2-enyl)-2,3-dihydropyrano(2,3-h)chromen-4-one, CHEMBL550385, (2S)-2-(2,4-Dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-6-(3-methylbut-2-en-1-yl)-2,3-dihydro-4H,8H-pyrano[2,3-f]chromen-4-one, 168111-50-0 |
|---|---|
| Topological Polar Surface Area | 96.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 738.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-2-(2,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-6-(3-methylbut-2-enyl)-2,3-dihydropyrano[2,3-h]chromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 5.2 |
| Molecular Formula | C25H26O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WUVGXZKCQBMDDK-FQEVSTJZSA-N |
| Fcsp3 | 0.32 |
| Logs | -2.724 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.992 |
| Compound Name | Eriosemaone A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 422.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 422.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 422.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.849009012903226 |
| Inchi | InChI=1S/C25H26O6/c1-13(2)5-7-16-22(29)21-19(28)12-20(15-8-6-14(26)11-18(15)27)30-24(21)17-9-10-25(3,4)31-23(16)17/h5-6,8-11,20,26-27,29H,7,12H2,1-4H3/t20-/m0/s1 |
| Smiles | CC(=CCC1=C(C2=C(C3=C1OC(C=C3)(C)C)O[C@@H](CC2=O)C4=C(C=C(C=C4)O)O)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Eriosema Chinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all