Basic information
- CAS
27909-08-6- Standard SMILES
COc1cc(C)c2c(OC)cc(=O)oc2c1-c1c(OC)cc(C)c2c(OC)cc(=O)oc12- InChIKey
CSJOUDOXDHMIAH-UHFFFAOYSA-N- Molecular formula
- C24H22O8
- Average molar mass
- 438.4 g/mol
- Monoisotopic mass
- 438.13146766
Overview
(+)-kotanin is a member of the class of 8,8'-bicoumarins resulting from the formal oxidative dimerisation of 4,7-dimethoxy-5-methyl-2H-chromen-2-one (the S-(+) enantiomer). A fungal metabolite, its isolation from Aspergillus clavatus was first reported in 1971. It has a role as a metabolite. It is functionally related to an orlandin.
Names & identifiers
- Preferred name
- Npc122678
- IUPAC
- 8-(4,7-dimethoxy-5-methyl-2-oxochromen-8-yl)-4,7-dimethoxy-5-methylchromen-2-one
- English name
- (+)-4,4',7,7'-Tetramethoxy-5,5'-dimethyl-8,8'-bi(2H-1-benzopyran)-2,2'-dione
- Molecular formula
- C24H22O8
- Molecular weight
- 438.43
Names & synonyms
RefChem:1092656Npc122678Kotanin27909-08-6(+)-KotaninKotanin A8-(4,7-dimethoxy-5-methyl-2-oxochromen-8-yl)-4,7-dimethoxy-5-methylchromen-2-one(+)-4,4',7,7'-Tetramethoxy-5,5'-dimethyl-8,8'-bi(2H-1-benzopyran)-2,2'-dioneBRN 1444290C24H22O8(+)-5,5'-Dimethyl-4,4',7,7'-tetramethoxy-8,8'-bicoumarin5-19-07-00123 (Beilstein Handbook Reference)
Show more names
[8,8'-Bi-2H-1-benzopyran]-2,2'-dione, 4,4',7,7'-tetramethoxy-5,5'-dimethyl-, (8S)-(+)-4,4',7,7'-Tetramethoxy-5,5'-Dimethyl-8,8'-Bi(2H-1-Benzopyran)-2,2'-Dione 8-(4,7-Dimethoxy-5-Methyl-2-Oxo-Chromen-8-Yl)-4,7-Dimethoxy-5-Methyl-Chromen-
SCHEMBL1696046CHEMBL4634315CHEBI:64454DTXSID00182193CBA90908MFCD017323298,8'-BICOUMARIN, 5,5'-DIMETHYL-4,4',7,7'-TETRAMETHOXY-, (+)-(8,8'-Bi-2H-1-benzopyran)-2,2'-dione, 4,4',7,7'-tetramethoxy-5,5'-dimethyl-, (+)-
Database identifiers
- CAS
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 89.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 5
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 738
Physicochemical properties
- solubility
- DMF: soluble; DMSO: soluble; Ethanol: soluble; Methanol: soluble
- form
- A solid
Chemistry & industry
Applications
UsesKotanin is a metabolite of Aspergillus glaucus[1].
Suppliers9 total
上海药诚医药科技合伙企业（有限合伙）400-6181121 18616381138 · [email protected]
上海赛可锐生物科技有限公司021-58000709 13120558703 · [email protected]
孟成科技（上海）有限公司400-820-6829 · [email protected]
上海维亦特生物科技有限公司15317051735 · [email protected]
上海宏叶生物科技有限公司400-9205774 400-920-5774 · [email protected]
上海有集材料有限公司13052376889 13681663468 · [email protected]
ChemeGen 中国18818260767 · [email protected]
上海一飞生物科技有限公司021-65675885 18964387627 · [email protected]
武汉丽合智造生物科技有限公司18971458902 · [email protected]
Additional notes
DefinitionChEBI: A member of the class of 8,8'-bicoumarins resulting from the formal oxidative dimerisation of 4,7-dimethoxy-5-methyl-2H-chromen-2-one (the S-(+) enantiomer). A fungal metabolite, its isolation from Aspergillus clav tus was first reported in 1971.
Related reactions
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Compound notes
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