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Fumitremorgin A

AlkaPlorer ID: AK027940

Synonym: None

IUPAC Name: (9R,14S,17S,23R,24S)-23-hydroxy-5-methoxy-12,12-dimethyl-24-(3-methylbut-2-enoxy)-9-(2-methylprop-1-enyl)-10,11-dioxa-8,15,21-triazahexacyclo[12.10.1.02,7.08,25.015,23.017,21]pentacosa-1(25),2(7),3,5-tetraene-16,22-dione

Structure

SMILES: COC1=CC=C2C3=C4[C@H](CC(C)(C)OO[C@H](C=C(C)C)N4C2=C1)N1C(=O)[C@@H]2CCCN2C(=O)[C@]1(O)[C@H]3OCC=C(C)C

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InChI: InChI=1S/C32H41N3O7/c1-18(2)12-14-40-28-26-21-11-10-20(39-7)16-23(21)34-25(15-19(3)4)41-42-31(5,6)17-24(27(26)34)35-29(36)22-9-8-13-33(22)30(37)32(28,35)38/h10-12,15-16,22,24-25,28,38H,8-9,13-14,17H2,1-7H3/t22-,24-,25+,28-,32+/m0/s1

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InChIKey: ACGHJVZDNQZJOV-BMOJZYMJSA-N

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Reference

The structure of fumitremorgin A

PubChem CID: 107713

CAS: 12626-18-5

LOTUS: LTS0125662

SuperNatural Ⅲ: SN0001730-02

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NPAtlas: NPA018533

Source

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

Properties Information

Molecule Weight: 579.6940000000002

TPSA？: 102.70000000000002

MolLogP？: 4.845600000000005

Number of H-Donors: 1

Number of H-Acceptors: 8

RingCount: 6

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi

Metabolism Information

AKRT ID Reaction Reaction Link ID
AKRT005208 CC(C)=CCOP(=O)(O)OP(=O)(O)O.COc1ccc2c3c4n(c2c1)[C@@H](C=C(C)C)OOC(C)(C)C[C@@H]4N1C(=O)[C@@H]2CCCN2C(=O)[C@]1(O)[C@H]3O>>COc1ccc2c3c4n(c2c1)[C@@H](C=C(C)C)OOC(C)(C)C[C@@H]4N1C(=O)[C@@H]2CCCN2C(=O)[C@]1(O)[C@H]3OCC=C(C)C RXN-14421
AKRT011925 COc1ccc2c3c4n(c2c1)[C@@H](C=C(C)C)OOC(C)(C)C[C@@H]4N1C(=O)[C@@H]2CCCN2C(=O)[C@]1(O)[C@H]3O.CC(C)=CCOP(=O)(O)OP(=O)(O)O>>COc1ccc2c3c4n(c2c1)[C@@H](C=C(C)C)OOC(C)(C)C[C@@H]4N1C(=O)[C@@H]2CCCN2C(=O)[C@]1(O)[C@H]3OCC=C(C)C enzymemap_39845