(2S)-2,3-Dihydrotephroglabrin
PubChem CID: 72189489
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| Compound Synonyms | (2S)-2,3-DIHYDROTEPHROGLABRIN, CHEMBL2408951, (2S)-8-(5,5-dimethyl-4-oxofuran-3-yl)-7-methoxy-2-phenyl-2,3-dihydrochromen-4-one |
|---|---|
| Topological Polar Surface Area | 61.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 631.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | n.a. |
| Iupac Name | (2S)-8-(5,5-dimethyl-4-oxofuran-3-yl)-7-methoxy-2-phenyl-2,3-dihydrochromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.2 |
| Molecular Formula | C22H20O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MWZIKFXFEIAQDO-SFHVURJKSA-N |
| Fcsp3 | 0.2727272727272727 |
| Logs | -4.652 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.998 |
| Compound Name | (2S)-2,3-Dihydrotephroglabrin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 364.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 364.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 364.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.265050288888889 |
| Inchi | InChI=1S/C22H20O5/c1-22(2)21(24)15(12-26-22)19-17(25-3)10-9-14-16(23)11-18(27-20(14)19)13-7-5-4-6-8-13/h4-10,12,18H,11H2,1-3H3/t18-/m0/s1 |
| Smiles | CC1(C(=O)C(=CO1)C2=C(C=CC3=C2O[C@@H](CC3=O)C4=CC=CC=C4)OC)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Indigofera Spicata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all