Ardisianone
PubChem CID: 442721
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| Compound Synonyms | Ardisianone, 66398-68-3, 1-(5-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)pentadecan-2-yl acetate, CHEMBL4552664, DTXSID20331924, C10298, 2-(2-Acetoxypentadecyl)-6-methoxy-1,4-benzoquinone, 1-[(5-methoxy-3,6-dioxo-cyclohexa-1,4-dien-1-yl)methyl]tetradecyl acetate, AC1L9DAK, 1-((5-methoxy-3,6-dioxo-cyclohexa-1,4-dien-1-yl)methyl)tetradecyl acetate, CTK2F6852, CHEBI:2812, DTXCID00283018, BDBM50531313, Q27105829, (2S)-1-(5-Methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)pentadecan-2-yl acetic acid |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 69.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC(C)CC1 |
| Np Classifier Class | Wax monoesters |
| Deep Smiles | CCCCCCCCCCCCCCCC=CC=O)C=CC6=O))OC))))))))OC=O)C |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Fatty acyls |
| Scaffold Graph Node Level | OC1CCC(O)CC1 |
| Classyfire Subclass | Fatty alcohol esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 588.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q9UI32 |
| Iupac Name | 1-(5-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)pentadecan-2-yl acetate |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 7.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C24H38O5 |
| Scaffold Graph Node Bond Level | O=C1C=CC(=O)C=C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CVZNKLNAHBTINT-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.7083333333333334 |
| Logs | -4.437 |
| Rotatable Bond Count | 17.0 |
| Logd | 4.175 |
| Synonyms | ardisianone |
| Esol Class | Moderately soluble |
| Functional Groups | COC(C)=O, COC1=CC(=O)C=C(C)C1=O |
| Compound Name | Ardisianone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 406.272 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 406.272 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 406.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -5.717990600000001 |
| Inchi | InChI=1S/C24H38O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-22(29-19(2)25)17-20-16-21(26)18-23(28-3)24(20)27/h16,18,22H,4-15,17H2,1-3H3 |
| Smiles | CCCCCCCCCCCCCC(CC1=CC(=O)C=C(C1=O)OC)OC(=O)C |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Ardisia Quinquegona (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all