Comosusol A
PubChem CID: 52952526
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| Compound Synonyms | Comosusol A, CHEBI:67920, 2-((Z)-3-hydroxy-3-methylbut-1-enyl)-6-(3-methylbut-2-enyl)benzene-1,4-diol, 2-[(Z)-3-hydroxy-3-methylbut-1-enyl]-6-(3-methylbut-2-enyl)benzene-1,4-diol, CHEMBL1773905, Q27136394 |
|---|---|
| Topological Polar Surface Area | 60.7 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 340.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[(Z)-3-hydroxy-3-methylbut-1-enyl]-6-(3-methylbut-2-enyl)benzene-1,4-diol |
| Prediction Hob | 1.0 |
| Xlogp | 3.5 |
| Molecular Formula | C16H22O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NJQQRKVXFYIZIH-FPLPWBNLSA-N |
| Fcsp3 | 0.375 |
| Logs | -3.178 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.9 |
| Compound Name | Comosusol A |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 262.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 262.157 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 262.34 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.6349480105263154 |
| Inchi | InChI=1S/C16H22O3/c1-11(2)5-6-12-9-14(17)10-13(15(12)18)7-8-16(3,4)19/h5,7-10,17-19H,6H2,1-4H3/b8-7- |
| Smiles | CC(=CCC1=C(C(=CC(=C1)O)/C=C\C(C)(C)O)O)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lactuca Canadensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Rhynchotechum Vestitum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Scutellaria Przewalskii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all