Exiguaflavanone A
PubChem CID: 15735861
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| Compound Synonyms | Exiguaflavanone A, CHEBI:65891, (2S)-2-(2,6-dihydroxyphenyl)-5,7-dihydroxy-8-[(2R)-5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl]-2,3-dihydro-4H-chromen-4-one, exiguaflavone A, CHEMBL464368, Q27134383, (2S)-2-(2,6-dihydroxyphenyl)-5,7-dihydroxy-8-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-2,3-dihydrochromen-4-one |
|---|---|
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 673.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2S)-2-(2,6-dihydroxyphenyl)-5,7-dihydroxy-8-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-2,3-dihydrochromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 5.8 |
| Molecular Formula | C25H28O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FPUREMWTZVLZBZ-QRQCRPRQSA-N |
| Fcsp3 | 0.32 |
| Logs | -3.619 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.775 |
| Compound Name | Exiguaflavanone A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 424.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 424.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 424.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.003708212903226 |
| Inchi | InChI=1S/C25H28O6/c1-13(2)8-9-15(14(3)4)10-16-19(28)11-20(29)24-21(30)12-22(31-25(16)24)23-17(26)6-5-7-18(23)27/h5-8,11,15,22,26-29H,3,9-10,12H2,1-2,4H3/t15-,22+/m1/s1 |
| Smiles | CC(=CC[C@H](CC1=C2C(=C(C=C1O)O)C(=O)C[C@H](O2)C3=C(C=CC=C3O)O)C(=C)C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Indica (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Sophora Exigua (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all