Ethanone, 1-[2,4,6-trihydroxy-3-(3-methyl-2-butenyl)phenyl]-
PubChem CID: 11687311
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| Compound Synonyms | 27364-71-2, Ethanone, 1-[2,4,6-trihydroxy-3-(3-methyl-2-butenyl)phenyl]-, 1-(2,4,6-Trihydroxy-3-(3-methylbut-2-en-1-yl)phenyl)ethanone, CHEMBL1241050, 1-[2,4,6-trihydroxy-3-(3-methylbut-2-enyl)phenyl]ethanone, MFCD30592024, SCHEMBL9578229, 2',4',6'-trihydroxy-3'-(3-methyl-2-butenyl)acetophenone, DTXSID10470619, VSODLHSFRVYYBZ-UHFFFAOYSA-N, BDBM50267232, SY266750, G90784, 2',4',6'-trihydroxy-3'-(3-methyl- 2-butenyl)acetophenone, 2 inverted exclamation mark ,4 inverted exclamation mark ,6 inverted exclamation mark -Trihydroxy-3 inverted exclamation mark -(3-methyl-2-butenyl)acetophenone |
|---|---|
| Topological Polar Surface Area | 77.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 307.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | O14684 |
| Iupac Name | 1-[2,4,6-trihydroxy-3-(3-methylbut-2-enyl)phenyl]ethanone |
| Prediction Hob | 1.0 |
| Xlogp | 3.0 |
| Molecular Formula | C13H16O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VSODLHSFRVYYBZ-UHFFFAOYSA-N |
| Fcsp3 | 0.3076923076923077 |
| Logs | -2.845 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.016 |
| Compound Name | Ethanone, 1-[2,4,6-trihydroxy-3-(3-methyl-2-butenyl)phenyl]- |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 236.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 236.105 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 236.26 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.270631870588235 |
| Inchi | InChI=1S/C13H16O4/c1-7(2)4-5-9-10(15)6-11(16)12(8(3)14)13(9)17/h4,6,15-17H,5H2,1-3H3 |
| Smiles | CC(=CCC1=C(C(=C(C=C1O)O)C(=O)C)O)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acacia Saligna (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Citrus Limonia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Dicranopteris Pedata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Dracocephalum Moldavicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Opuntia Elatior (Plant) Rel Props:Source_db:npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Smilax Sieboldii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all