1-[4,6-Dihydroxy-2-methoxy-3-(3-methylbut-2-enyl)phenyl]ethanone
PubChem CID: 15558323
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| Compound Synonyms | CHEMBL4584822 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Prenylated,geranylated phloroglucinols |
| Deep Smiles | COccCC=CC)C))))cO)ccc6C=O)C)))O |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 320.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-[4,6-dihydroxy-2-methoxy-3-(3-methylbut-2-enyl)phenyl]ethanone |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 3.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H18O4 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NYKKDRFAWMGIIT-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.3571428571428571 |
| Logs | -2.906 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.486 |
| Synonyms | acronylin |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C, cC(C)=O, cO, cOC |
| Compound Name | 1-[4,6-Dihydroxy-2-methoxy-3-(3-methylbut-2-enyl)phenyl]ethanone |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 250.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 250.121 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 250.29 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.478689466666667 |
| Inchi | InChI=1S/C14H18O4/c1-8(2)5-6-10-11(16)7-12(17)13(9(3)15)14(10)18-4/h5,7,16-17H,6H2,1-4H3 |
| Smiles | CC(=CCC1=C(C(=C(C=C1O)O)C(=O)C)OC)C |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Phloroglucinols |
- 1. Outgoing r'ship
FOUND_INto/from Acronychia Pedunculata (Plant) Rel Props:Reference:ISBN:9788172360481; ISBN:9788185042145 - 2. Outgoing r'ship
FOUND_INto/from Dracocephalum Moldavicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Opuntia Elatior (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Smilax Sieboldii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all