4-[(2S)-5-hydroxy-7-methoxy-8-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-2-yl]benzene-1,3-diol
PubChem CID: 44567161
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| Compound Synonyms | CHEMBL463255, BDBM50364140 |
|---|---|
| Topological Polar Surface Area | 79.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 489.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | P11511, O42713 |
| Iupac Name | 4-[(2S)-5-hydroxy-7-methoxy-8-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-2-yl]benzene-1,3-diol |
| Prediction Hob | 1.0 |
| Xlogp | 4.6 |
| Molecular Formula | C21H24O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NKWZCXSFJQEDSE-IBGZPJMESA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -3.01 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.636 |
| Compound Name | 4-[(2S)-5-hydroxy-7-methoxy-8-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-2-yl]benzene-1,3-diol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 356.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 356.162 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 356.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.056830061538463 |
| Inchi | InChI=1S/C21H24O5/c1-12(2)4-6-16-20(25-3)11-18(24)15-8-9-19(26-21(15)16)14-7-5-13(22)10-17(14)23/h4-5,7,10-11,19,22-24H,6,8-9H2,1-3H3/t19-/m0/s1 |
| Smiles | CC(=CCC1=C(C=C(C2=C1O[C@@H](CC2)C3=C(C=C(C=C3)O)O)O)OC)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Broussonetia Papyrifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Morus Yunnanensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all