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Roquefortine A

AlkaPlorer ID: AK035928

Synonym: 'Isofumigaclavine A', '(8S,9S)-Fumigaclavine A', 'Roquefortine A', 'Fumigaclavine A'

IUPAC Name: [(6aR,9S,10S,10aR)-7,9-dimethyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-10-yl] acetate

Structure

SMILES: CC(=O)O[C@@H]1[C@@H]2C3=C4C(=CNC4=CC=C3)C[C@H]2N(C)C[C@@H]1C

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InChI: InChI=1S/C18H22N2O2/c1-10-9-20(3)15-7-12-8-19-14-6-4-5-13(16(12)14)17(15)18(10)22-11(2)21/h4-6,8,10,15,17-19H,7,9H2,1-3H3/t10-,15+,17+,18-/m0/s1

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InChIKey: GJSSYQDXZLZOLR-IMKJFWDFSA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain
Aspergillus tamarii Aspergillus Aspergillaceae Eurotiales Eurotiomycetes Ascomycota Fungi Eukaryota

Properties Information

Molecule Weight: 298.3860000000001

TPSA？: 45.330000000000005

MolLogP？: 2.689400000000001

Number of H-Donors: 1

Number of H-Acceptors: 3

RingCount: 4

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi

Metabolism Information

AKRT ID Reaction Reaction Link ID
AKRT004335 CC(=O)O[C@H]1[C@@H](C)CN(C)[C@@H]2Cc3c[nH]c4cccc(c34)[C@@H]12.CC(C)=CCOP(=O)(O)OP(=O)(O)O>>C=CC(C)(C)c1[nH]c2cccc3c2c1C[C@@H]1[C@@H]3[C@@H](OC(C)=O)[C@@H](C)CN1C RXN-11367
AKRT004392 CC(=O)[32S].C[C@H]1CN(C)[C@@H]2Cc3c[nH]c4cccc(c34)[C@H]2[C@H]1O>>CC(=O)O[C@H]1[C@@H](C)CN(C)[C@@H]2Cc3c[nH]c4cccc(c34)[C@@H]12 None
AKRT004581 CC(=O)[CoA].C[C@H]1CN(C)[C@@H]2Cc3c[nH]c4cccc(c34)[C@H]2[C@H]1O>>CC(=O)O[C@H]1[C@@H](C)CN(C)[C@@H]2Cc3c[nH]c4cccc(c34)[C@@H]12 RXN-11366