Matricaria lactone
PubChem CID: 6277481
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| Compound Synonyms | Matricaria lactone, NSC302304, BOHLMANN K4114, CHEMBL2229363, ZNOFNADHELRFDF-CITLEARMSA-N, (4Z,8Z)-MATRICARIA LACTONE, NSC-302304, 24486-38-2 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC(C)C1 |
| Np Classifier Class | Fatty alcohols, Hydrocarbons |
| Deep Smiles | C/C=CC#C/C=COC=O)C=C5 |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Dihydrofurans |
| Scaffold Graph Node Level | CC1CCC(O)O1 |
| Classyfire Subclass | Furanones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 331.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (5Z)-5-[(Z)-hex-4-en-2-ynylidene]furan-2-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H8O2 |
| Scaffold Graph Node Bond Level | C=C1C=CC(=O)O1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZNOFNADHELRFDF-CITLEARMSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.1 |
| Logs | -2.528 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.698 |
| Synonyms | matricaria lactone |
| Esol Class | Soluble |
| Functional Groups | C/C=CC#C/C=C1/C=CC(=O)O1 |
| Compound Name | Matricaria lactone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 160.052 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 160.052 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 160.17 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.1497664 |
| Inchi | InChI=1S/C10H8O2/c1-2-3-4-5-6-9-7-8-10(11)12-9/h2-3,6-8H,1H3/b3-2-,9-6- |
| Smiles | C/C=C\C#C/C=C\1/C=CC(=O)O1 |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Conyza Canadensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Erigeron Bonariensis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1392