2'-O-Demethylbidwillol B
PubChem CID: 23655080
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| Compound Synonyms | CHEMBL232935, 2'-O-DEMETHYLBIDWILLOL B, SCHEMBL24074949, BDBM50213492, 2-[2'',4''-dihydroxy-3''-(3-methylbut-2-enyl)phenyl]-6-hydroxybenzofuran, 4-(6-hydroxy-1-benzofuran-2-yl)-2-(3-methylbut-2-enyl)benzene-1,3-diol |
|---|---|
| Topological Polar Surface Area | 73.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 431.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P18031, Q16236 |
| Iupac Name | 4-(6-hydroxy-1-benzofuran-2-yl)-2-(3-methylbut-2-enyl)benzene-1,3-diol |
| Prediction Hob | 1.0 |
| Target Id | NPT178 |
| Xlogp | 4.8 |
| Molecular Formula | C19H18O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JTWAOWXXBMXCGP-UHFFFAOYSA-N |
| Fcsp3 | 0.1578947368421052 |
| Logs | -3.456 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.267 |
| Compound Name | 2'-O-Demethylbidwillol B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 310.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 310.121 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 310.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.1042724956521734 |
| Inchi | InChI=1S/C19H18O4/c1-11(2)3-6-14-16(21)8-7-15(19(14)22)18-9-12-4-5-13(20)10-17(12)23-18/h3-5,7-10,20-22H,6H2,1-2H3 |
| Smiles | CC(=CCC1=C(C=CC(=C1O)C2=CC3=C(O2)C=C(C=C3)O)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Inflata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Uralensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all