Kosotoxin
PubChem CID: 3083701
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| Compound Synonyms | Kosotoxin, 1400-16-4, Kosins from hagenia abyssinica, 6-[[2,6-dihydroxy-4-methoxy-3-methyl-5-(2-methylpropanoyl)phenyl]methyl]-3,5-dihydroxy-4,6-dimethyl-2-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one, 6-{[2,6-Dihydroxy-4-methoxy-3-methyl-5-(2-methylpropanoyl)phenyl]methyl}-3,5-dihydroxy-4,6-dimethyl-2-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one, DTXSID00930691, AKOS040752276, 4-(2,6-dihydroxy-3-isobutyryl-4-methoxy-5-methylbenzyl)-3,5-dihydroxy-2-isobutyryl-4,6-dimethylcyclohexa-2,5-dien-1-one, 4-[[2,6-dihydroxy-4-methoxy-3-methyl-5-(2-methyl-1-oxopropyl)phenyl]methyl]-3,5-dihydroxy-2,4-dimethyl-6-(2-methyl-1-oxopropyl)-2,5-cyclohexadien-1-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 141.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCCC1CC1CCCCC1 |
| Np Classifier Class | Dimeric phloroglucinols |
| Deep Smiles | COccC)cO)ccc6C=O)CC)C))))O))CCC)C=CC)C=CC6=O))C=O)CC)C))))O)))O |
| Heavy Atom Count | 33.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | OC1CCCCC1CC1CCCCC1 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 883.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-[[2,6-dihydroxy-4-methoxy-3-methyl-5-(2-methylpropanoyl)phenyl]methyl]-3,5-dihydroxy-4,6-dimethyl-2-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 4.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C25H32O8 |
| Scaffold Graph Node Bond Level | O=C1C=CC=CC1Cc1ccccc1 |
| Inchi Key | WJMWQOAVNBMCKR-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | kosotoxin |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)C1=C(O)C(C)=C(O)CC1=O, cC(C)=O, cO, cOC |
| Compound Name | Kosotoxin |
| 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 | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C25H32O8/c1-10(2)17(26)15-21(30)14(19(28)12(5)22(15)33-8)9-25(7)23(31)13(6)20(29)16(24(25)32)18(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(C2=O)C(=O)C(C)C)O)C)O)C)O |
| 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