(2S)-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-7-ol
PubChem CID: 57402293
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| Compound Synonyms | CHEMBL1951405 |
|---|---|
| Topological Polar Surface Area | 49.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 407.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | O42713 |
| Iupac Name | (2S)-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-7-ol |
| Prediction Hob | 1.0 |
| Xlogp | 5.0 |
| Molecular Formula | C20H22O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LMDXLPTZCSMMDJ-IBGZPJMESA-N |
| Fcsp3 | 0.3 |
| Logs | -3.09 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.936 |
| Compound Name | (2S)-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-7-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 310.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 310.157 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 310.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.121423556521739 |
| Inchi | InChI=1S/C20H22O3/c1-13(2)3-10-17-18(22)11-6-15-7-12-19(23-20(15)17)14-4-8-16(21)9-5-14/h3-6,8-9,11,19,21-22H,7,10,12H2,1-2H3/t19-/m0/s1 |
| Smiles | CC(=CCC1=C(C=CC2=C1O[C@@H](CC2)C3=CC=C(C=C3)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