(2S)-2-(3,5-dihydroxy-4-methoxyphenyl)-5,7-dihydroxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
PubChem CID: 145982289
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| Compound Synonyms | CHEMBL4278342 |
|---|---|
| Topological Polar Surface Area | 116.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 575.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-2-(3,5-dihydroxy-4-methoxyphenyl)-5,7-dihydroxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.9 |
| Molecular Formula | C21H22O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BGEGUEBVMMQCCD-SFHVURJKSA-N |
| Fcsp3 | 0.2857142857142857 |
| Logs | -3.554 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.223 |
| Compound Name | (2S)-2-(3,5-dihydroxy-4-methoxyphenyl)-5,7-dihydroxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 386.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 386.137 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 386.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.764722857142857 |
| Inchi | InChI=1S/C21H22O7/c1-10(2)4-5-12-13(22)8-14(23)19-15(24)9-18(28-20(12)19)11-6-16(25)21(27-3)17(26)7-11/h4,6-8,18,22-23,25-26H,5,9H2,1-3H3/t18-/m0/s1 |
| Smiles | CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C[C@H](O2)C3=CC(=C(C(=C3)O)OC)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Carpha Glomerata (Plant) Rel Props:Source_db:cmaup_ingredients