Cyperine
PubChem CID: 182142
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| Compound Synonyms | Cyperine, Cyperin, 33716-82-4, 2-(3-hydroxy-5-methylphenoxy)-5-methoxy-3-methylphenol, CHEBI:4041, 3,5'-Dimethyl-5-methoxy-(2,3'-oxybisphenol), Cy[erom, Antibiotic LL-V125a, C09923, LL-V125a, CHEMBL487020, MEGxm0_000353, ACon0_001000, ACon1_001039, DTXSID10955330, Phenol, 2-(3-hydroxy-5-methylphenoxy)-5-methoxy-3-methyl-, HY-N7374, IBA71682, BDBM50601434, AKOS040735056, BS-1515, NCGC00169734-01, CS-0113955, 2,3'-dihydroxy-4-methoxy-5',6-dimethyl diphenylether, BRD-K96563692-001-01-8, Q27106294, 2-(3-Hydroxy-5-methylphenoxy)-5-methoxy-3-methylphenol, 9CI, Cyperine, 2,3'-Dihydroxy-4-methoxy-5',6-dimethyl diphenyl ether, LL-V-125-a, or LL-VI-25a |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 58.9 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(CC2CCCCC2)CC1 |
| Np Classifier Class | Fungal DPEs |
| Deep Smiles | COcccC)ccc6)O))OcccC)ccc6)O |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Description | Metabolite of a fungal pathogen of Cyperus rotundus (nutgrass). Cyperine is found in root vegetables. |
| Scaffold Graph Node Level | C1CCC(OC2CCCCC2)CC1 |
| Classyfire Subclass | Diphenylethers |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 283.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(3-hydroxy-5-methylphenoxy)-5-methoxy-3-methylphenol |
| Class | Benzene and substituted derivatives |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 3.4 |
| Superclass | Benzenoids |
| Subclass | Diphenylethers |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H16O4 |
| Scaffold Graph Node Bond Level | c1ccc(Oc2ccccc2)cc1 |
| Inchi Key | KXXZLMLLYMPYJE-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 3.0 |
| State | Solid |
| Synonyms | 2-(3-Hydroxy-5-methylphenoxy)-5-methoxy-3-methylphenol, 9CI, Antibiotic LL-V125a, Cyperine, LL-V125a, 2-(3-Hydroxy-5-methylphenoxy)-5-methoxy-3-methylphenol, 9ci, Cyperin, cyperine |
| Esol Class | Soluble |
| Functional Groups | cO, cOC, cOc |
| Compound Name | Cyperine |
| Kingdom | Organic compounds |
| Exact Mass | 260.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 260.105 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 260.279 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H16O4/c1-9-4-11(16)7-13(5-9)19-15-10(2)6-12(18-3)8-14(15)17/h4-8,16-17H,1-3H3 |
| Smiles | CC1=CC(=CC(=C1)OC2=C(C=C(C=C2C)OC)O)O |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Diphenylethers |
| Np Classifier Superclass | Diphenyl ethers (DPEs) |
- 1. Outgoing r'ship
FOUND_INto/from Cyperus Scariosus (Plant) Rel Props:Reference:ISBN:9788172362133