Fumigaclavine C
[(6aR,9S,10S,10aR)-7,9-dimethyl-5-(2-methylbut-3-en-2-yl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-10-yl] acetate
Molecular Identity
Fumigaclavine C
[(6aR,9S,10S,10aR)-7,9-dimethyl-5-(2-methylbut-3-en-2-yl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-10-yl] acetate
PubChem CID: 57339223
Fumigaclavine C is an ergot alkaloid produced by the fungus Aspergillus fumigatus that is ergoline which is substituted by a 2-methylbut-3-en-2-yl group at position 2, methyl groups at the 6 and 8beta positions, and by an acetoxy group at the 9beta position. It has a role as a metabolite. It is an ergot alkaloid and an acetate ester. It is a conjugate base of a fumigaclavine C(1+). It derives from a hydride of an ergoline.
2D Structure
Properties
C23H30N2O2
Molecular Formula
366.50
Molecular Weight
g/mol
366.2307
Exact Mass
Da
4.7
XLogP
Drug-like (Lipinski: < 5)
45.3
TPSA
Good oral absorption (< 140 A²)
1
H-Bond Donors
3
H-Bond Acceptors
603
Complexity
SMILES
Canonical SMILES
SMILES: Synonyms(13)
Fumigaclavine CCHEBI:64673DTXSID6097859962867-47-4(8beta,9beta)-6,8-dimethyl-2-(2-methylbut-3-en-2-yl)ergolin-9-yl acetateRefChem:141663DTXCID701405911((6aR,9S,10S,10aR)-7,9-dimethyl-5-(2-methylbut-3-en-2-yl)-6,6a,8,9,10,10a-hexahydro-4H-indolo(4,3-fg)quinolin-10-yl) acetateSM-1BRN 0717965Ergolin-9-ol, 2-(1,1-dimethyl-2-propenyl)-6,8-dimethyl-, acetate (ester), (8-beta,9-beta)-SCHEMBL24925832(10xi)-6,8beta-Dimethyl-2-(2-methylbut-3-en-2-yl)ergolin-9beta-yl acetate
Data from PubChem (NCBI)
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