Alpha-kosin
PubChem CID: 160529
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| Compound Synonyms | alpha-Kosin, a-kosin, 568-50-3, 1-[3-[[2,6-dihydroxy-4-methoxy-3-methyl-5-(2-methylpropanoyl)phenyl]methyl]-2,4-dihydroxy-6-methoxy-5-methylphenyl]-2-methylpropan-1-one, DTXSID70205348, C10704, 1-[3-[[2,6-dihydroxy-4-methoxy-3-methyl-5-(2-methylpropanoyl)phenyl]methyl]-2,4-dihydroxy-6-methoxy-5-methyl-phenyl]-2-methyl-propan-1-one, 1-Propanone, 1,1'-(methylenebis(2,4-dihydroxy-6-methoxy-5-methyl-3,1-phenylene))bis(2-methyl-, AC1L4NS4, AC1Q5D3N, 1-(3-((2,6-dihydroxy-4-methoxy-3-methyl-5-(2-methylpropanoyl)phenyl)methyl)-2,4-dihydroxy-6-methoxy-5-methyl-phenyl)-2-methyl-propan-1-one, 1-(3-((2,6-dihydroxy-4-methoxy-3-methyl-5-(2-methylpropanoyl)phenyl)methyl)-2,4-dihydroxy-6-methoxy-5-methylphenyl)-2-methylpropan-1-one, SCHEMBL4742767, CHEBI:10285, DTXCID70127839, Q27108611 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 134.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(CC2CCCCC2)CC1 |
| Np Classifier Class | Dimeric phloroglucinols |
| Deep Smiles | COccC)cO)ccc6C=O)CC)C))))O))CccO)cC)ccc6O))C=O)CC)C))))OC |
| Heavy Atom Count | 33.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCC(CC2CCCCC2)CC1 |
| Classyfire Subclass | Diphenylmethanes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 623.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-[3-[[2,6-dihydroxy-4-methoxy-3-methyl-5-(2-methylpropanoyl)phenyl]methyl]-2,4-dihydroxy-6-methoxy-5-methylphenyl]-2-methylpropan-1-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 5.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C25H32O8 |
| Scaffold Graph Node Bond Level | c1ccc(Cc2ccccc2)cc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KPKGKOASFCAMGD-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.44 |
| Logs | -4.21 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.221 |
| Synonyms | alpha-kosin, kosin, alpha, α-kosin |
| Esol Class | Moderately soluble |
| Functional Groups | cC(C)=O, cO, cOC |
| Compound Name | Alpha-kosin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 460.21 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 460.21 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 460.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -5.995833509090911 |
| Inchi | InChI=1S/C25H32O8/c1-10(2)18(26)16-22(30)14(20(28)12(5)24(16)32-7)9-15-21(29)13(6)25(33-8)17(23(15)31)19(27)11(3)4/h10-11,28-31H,9H2,1-8H3 |
| Smiles | CC1=C(C(=C(C(=C1OC)C(=O)C(C)C)O)CC2=C(C(=C(C(=C2O)C)OC)C(=O)C(C)C)O)O |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Phloroglucinols |
- 1. Outgoing r'ship
FOUND_INto/from Hagenia Abyssinica (Plant) Rel Props:Reference:ISBN:9788172361266 - 2. Outgoing r'ship
FOUND_INto/from Mammea Americana (Plant) Rel Props:Source_db:npass_chem_all