Molecule

Asperphenamate

AlkaPlorer ID: AK003966

Synonym: None

IUPAC Name: [(2S)-2-benzamido-3-phenylpropyl] (2S)-2-benzamido-3-phenylpropanoate

Structure

SMILES: O=C(N[C@H](COC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=CC=CC=C1)CC1=CC=CC=C1)C1=CC=CC=C1

InChI: InChI=1S/C32H30N2O4/c35-30(26-17-9-3-10-18-26)33-28(21-24-13-5-1-6-14-24)23-38-32(37)29(22-25-15-7-2-8-16-25)34-31(36)27-19-11-4-12-20-27/h1-20,28-29H,21-23H2,(H,33,35)(H,34,36)/t28-,29-/m0/s1

InChIKey: CVULDJMCSSACEO-VMPREFPWSA-N

Reference

Occurrence and biosynthesis of asperphenamate in solid cultures of Penicillium brevicompactum

PubChem CID: 173952

LOTUS: LTS0254782

SuperNatural Ⅲ: SN0056933-04

NPASS: NPC210950

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NPAtlas: NPA028493

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Begonia nantoensis	Begonia	Begoniaceae	Cucurbitales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Artemisia anomala	Artemisia	Asteraceae	Asterales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
None	Aspergillus	Aspergillaceae	Eurotiales	Eurotiomycetes	Ascomycota	Fungi	Eukaryota
Daphne genkwa	Daphne	Thymelaeaceae	Malvales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Leucas aspera	Leucas	Lamiaceae	Lamiales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
None	Aspergillus	Aspergillaceae	Eurotiales	Eurotiomycetes	Ascomycota	Fungi	Eukaryota

Properties Information

Molecule Weight: 506.6020000000002

TPSA？: 84.5

MolLogP？: 4.612200000000003

Number of H-Donors: 2

Number of H-Acceptors: 4

RingCount: 4

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Homo sapiens	Bel-7402	IC50	100000.0	nM	10.1016/j.bmcl.2012.01.101
Homo sapiens	HeLa	IC50	100000.0	nM	10.1016/j.bmcl.2012.01.101
Homo sapiens	MCF7	IC50	94760.0	nM	10.1016/j.bmcl.2012.01.101
None	No relevant target	Solubility	8.85	ug.mL-1	10.1016/j.bmcl.2012.01.101
None	Radical scavenging activity	Activity	nan	None	10.1021/np058118m

Metabolism Information

AKRT ID	Reaction	Reaction Link ID
AKRT020056	N[C@@H](Cc1ccccc1)C(=O)O.O=C(N[C@H](CO)Cc1ccccc1)c1ccccc1.O=C(O)c1ccccc1>>O=C(N[C@H](COC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1)Cc1ccccc1)c1ccccc1	61908