Verticilone
PubChem CID: 14162648
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| Compound Synonyms | Verticilone, AKOS022654373, AK-693/43417382, (E)-1-(2-hydroxy-4,6-dimethoxyphenyl)but-2-en-1-one, (2E)-1-(2-hydroxy-4,6-dimethoxyphenyl)-2-buten-1-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Acyl phloroglucinols |
| Deep Smiles | C/C=C/C=O)ccO)cccc6OC))))OC |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Phenols |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Methoxyphenols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 262.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-1-(2-hydroxy-4,6-dimethoxyphenyl)but-2-en-1-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H14O4 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZKVIBKWHKHBWPT-SNAWJCMRSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.25 |
| Logs | -2.668 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.362 |
| Synonyms | verticilone |
| Esol Class | Soluble |
| Functional Groups | cC(=O)/C=C/C, cO, cOC |
| Compound Name | Verticilone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 222.089 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 222.089 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 222.24 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.8504879999999995 |
| Inchi | InChI=1S/C12H14O4/c1-4-5-9(13)12-10(14)6-8(15-2)7-11(12)16-3/h4-7,14H,1-3H3/b5-4+ |
| Smiles | C/C=C/C(=O)C1=C(C=C(C=C1OC)OC)O |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Phloroglucinols |
- 1. Outgoing r'ship
FOUND_INto/from Desmodium Canum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Pogostemon Stellatus (Plant) Rel Props:Reference:ISBN:9788185042145 - 3. Outgoing r'ship
FOUND_INto/from Stellaria Dichotoma (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all