Comosusol B
PubChem CID: 52952527
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| Compound Synonyms | Comosusol B, CHEBI:67921, 2-((Z)-3-hydroxy-3-methylbut-1-enyl)-5-(2-methylbut-3-en-2-yl)benzene-1,4-diol, 2-[(Z)-3-hydroxy-3-methylbut-1-enyl]-5-(2-methylbut-3-en-2-yl)benzene-1,4-diol, CHEMBL1773906, Q27136395 |
|---|---|
| Topological Polar Surface Area | 60.7 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 344.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[(Z)-3-hydroxy-3-methylbut-1-enyl]-5-(2-methylbut-3-en-2-yl)benzene-1,4-diol |
| Prediction Hob | 1.0 |
| Xlogp | 3.5 |
| Molecular Formula | C16H22O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LXQUYFOONKATDQ-FPLPWBNLSA-N |
| Fcsp3 | 0.375 |
| Logs | -3.202 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.245 |
| Compound Name | Comosusol B |
| 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 | -3.641248010526315 |
| Inchi | InChI=1S/C16H22O3/c1-6-15(2,3)12-10-13(17)11(9-14(12)18)7-8-16(4,5)19/h6-10,17-19H,1H2,2-5H3/b8-7- |
| Smiles | CC(C)(C=C)C1=C(C=C(C(=C1)O)/C=C\C(C)(C)O)O |
| 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