Filicinic acid
PubChem CID: 550690
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| Compound Synonyms | Filicinic acid, 2065-00-1, 3,5-Dihydroxy-4,4-dimethylcyclohexa-2,5-dien-1-one, 3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one, Filicinsaure, SCHEMBL3482759, 2,5-Cyclohexadien-1-one, 3,5-dihydroxy-4,4-dimethyl-, CHEBI:71593, DTXSID20879159, ZAQQZMZXYOTJAB-UHFFFAOYSA-N, NS00045292, Q27139738, 3,5-Dihydroxy-4,4-dimethyl-2,5-cyclohexadien-1-one #, 3,5-dihydroxy-4,4-dimethyl-cyclohexa-2,5-dien-1-one |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCCC1 |
| Np Classifier Class | Simple cyclic polyketides |
| Deep Smiles | OC=CC=O)CC=C6)O))C)C |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Vinylogous acids |
| Scaffold Graph Node Level | OC1CCCCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 259.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 0.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H10O3 |
| Scaffold Graph Node Bond Level | O=C1C=CC=CC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZAQQZMZXYOTJAB-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.375 |
| Logs | -1.163 |
| Rotatable Bond Count | 0.0 |
| Logd | -1.79 |
| Synonyms | filicinic acid |
| Esol Class | Very soluble |
| Functional Groups | O=C1C=C(O)C=C(O)C1 |
| Compound Name | Filicinic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 154.063 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 154.063 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 154.16 |
| 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 | -1.2305229999999998 |
| Inchi | InChI=1S/C8H10O3/c1-8(2)6(10)3-5(9)4-7(8)11/h3-4,9-10H,1-2H3 |
| Smiles | CC1(C(=CC(=CC1=O)O)O)C |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Cyclic polyketides |
- 1. Outgoing r'ship
FOUND_INto/from Adiantum Pedatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Dryopteris Crassirhizoma (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Hypericum Japonicum (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/17345309