Molecule

Tryptoquialanine A

AlkaPlorer ID: AK013694

Synonym: None

IUPAC Name: [(1S)-1-[3-[(3'R,3aS,4S)-3-hydroxy-2,2-dimethyl-1,2'-dioxospiro[3aH-imidazo[1,2-a]indole-4,5'-oxolane]-3'-yl]-4-oxoquinazolin-2-yl]ethyl] acetate

Structure

SMILES: CC(=O)O[C@@H](C)C1=NC2=CC=CC=C2C(=O)N1[C@@H]1C[C@]2(OC1=O)C1=CC=CC=C1N1C(=O)C(C)(C)N(O)[C@H]12

InChI: InChI=1S/C27H26N4O7/c1-14(37-15(2)32)21-28-18-11-7-5-9-16(18)22(33)29(21)20-13-27(38-23(20)34)17-10-6-8-12-19(17)30-24(27)31(36)26(3,4)25(30)35/h5-12,14,20,24,36H,13H2,1-4H3/t14-,20+,24-,27-/m0/s1

InChIKey: NWBIHDXUFYUNGB-LROXJONJSA-N

Reference

<i>Penicillium digitatum</i> Metabolites on Synthetic Media and Citrus Fruits

PubChem CID: 11060368

LOTUS: LTS0139361

SuperNatural Ⅲ: SN0256813-02

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NPAtlas: NPA001516

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
None	Citrus	Rutaceae	Sapindales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
None	Citrus	Rutaceae	Sapindales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota

Properties Information

Molecule Weight: 518.5260000000004

TPSA？: 131.27

MolLogP？: 2.5602

Number of H-Donors: 1

Number of H-Acceptors: 10

RingCount: 6

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi

Metabolism Information

AKRT ID	Reaction	Reaction Link ID
AKRT004579	CC(=O)[CoA].C[C@H](O)c1nc2ccccc2c(=O)n1[C@@H]1C[C@]2(OC1=O)c1ccccc1N1C(=O)C(C)(C)N(O)[C@H]12>>CC(=O)O[C@@H](C)c1nc2ccccc2c(=O)n1[C@@H]1C[C@]2(OC1=O)c1ccccc1N1C(=O)C(C)(C)N(O)[C@H]12	RXN-16591