(2S)-2-(2-hydroxy-4-methoxyphenyl)-8-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-7-ol
PubChem CID: 57393562
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| Compound Synonyms | CHEMBL1951404 |
|---|---|
| Topological Polar Surface Area | 58.9 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 459.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | O42713 |
| Iupac Name | (2S)-2-(2-hydroxy-4-methoxyphenyl)-8-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-7-ol |
| Prediction Hob | 1.0 |
| Xlogp | 5.0 |
| Molecular Formula | C21H24O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LCGZWKGCXCRMAL-FQEVSTJZSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -3.499 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.916 |
| Compound Name | (2S)-2-(2-hydroxy-4-methoxyphenyl)-8-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-7-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 340.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 340.167 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 340.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.191797799999999 |
| Inchi | InChI=1S/C21H24O4/c1-13(2)4-8-17-18(22)10-5-14-6-11-20(25-21(14)17)16-9-7-15(24-3)12-19(16)23/h4-5,7,9-10,12,20,22-23H,6,8,11H2,1-3H3/t20-/m0/s1 |
| Smiles | CC(=CCC1=C(C=CC2=C1O[C@@H](CC2)C3=C(C=C(C=C3)OC)O)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Crateva Religiosa (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Morus Yunnanensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all