3'-Hydroxy-2,4,5-trimethoxydalbergiquinol
PubChem CID: 72734733
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| Compound Synonyms | CHEMBL2397758, 3'-Hydroxy-2,4,5-trimethoxydalbergiquinol |
|---|---|
| Topological Polar Surface Area | 47.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 346.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | n.a. |
| Iupac Name | 3-[(1R)-1-(2,4,5-trimethoxyphenyl)prop-2-enyl]phenol |
| Prediction Hob | 1.0 |
| Xlogp | 4.0 |
| Molecular Formula | C18H20O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JLUJZVADYBGFMC-CQSZACIVSA-N |
| Fcsp3 | 0.2222222222222222 |
| Logs | -3.529 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.313 |
| Compound Name | 3'-Hydroxy-2,4,5-trimethoxydalbergiquinol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 300.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 300.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 300.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.229831163636363 |
| Inchi | InChI=1S/C18H20O4/c1-5-14(12-7-6-8-13(19)9-12)15-10-17(21-3)18(22-4)11-16(15)20-2/h5-11,14,19H,1H2,2-4H3/t14-/m1/s1 |
| Smiles | COC1=CC(=C(C=C1[C@H](C=C)C2=CC(=CC=C2)O)OC)OC |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dalbergia Odorifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all