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name Structure Reference Source Properties Activities Metabolism

Cycloaspeptide A

AlkaPlorer ID: AK031291

Synonym: None

IUPAC Name: (4S,7S,10S,13S)-10-benzyl-4-[(4-hydroxyphenyl)methyl]-5,11,13-trimethyl-7-(2-methylpropyl)-2,5,8,11,14-pentazabicyclo[14.4.0]icosa-1(20),16,18-triene-3,6,9,12,15-pentone

Structure

SMILES: CC(C)C[C@@H]1N=C(O)[C@H](CC2=CC=CC=C2)N(C)C(=O)[C@H](C)N=C(O)C2=CC=CC=C2N=C(O)[C@H](CC2=CC=C(O)C=C2)N(C)C1=O

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InChI: InChI=1S/C36H43N5O6/c1-22(2)19-29-36(47)41(5)31(21-25-15-17-26(42)18-16-25)33(44)38-28-14-10-9-13-27(28)32(43)37-23(3)35(46)40(4)30(34(45)39-29)20-24-11-7-6-8-12-24/h6-18,22-23,29-31,42H,19-21H2,1-5H3,(H,37,43)(H,38,44)(H,39,45)/t23-,29-,30-,31-/m0/s1

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InChIKey: UPNQAUFZWGKHGZ-IAURBROLSA-N

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Source

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

Properties Information

Molecule Weight: 641.7690000000002

TPSA？: 158.62

MolLogP？: 5.197500000000005

Number of H-Donors: 4

Number of H-Acceptors: 6

RingCount: 4

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Homo sapiens ATPase family AAA domain-containing protein 5 Potency 6510.4 nM None
Homo sapiens Geminin Potency 16360.1 nM None
Homo sapiens Glucagon-like peptide 1 receptor Potency 10000.0 nM None
Homo sapiens HeLa GI50 31200.0 nM 10.1021/np900205m
Homo sapiens Histone-lysine N-methyltransferase MLL Potency 70794.6 nM None
Homo sapiens Lysine-specific demethylase 4D-like Potency 28183.8 nM None
Homo sapiens MCF7 GI50 23400.0 nM 10.1021/np900205m
Homo sapiens microRNA 21 Potency 14689.2 nM None
Homo sapiens Nuclear factor erythroid 2-related factor 2 Potency 23109.3 nM None
Homo sapiens Parathyroid hormone receptor Potency 50118.7 nM None
Homo sapiens Tyrosyl-DNA phosphodiesterase 1 Potency 14581.0 nM None
Homo sapiens Tyrosyl-DNA phosphodiesterase 1 Potency 16360.1 nM None
Plasmodium falciparum Plasmodium falciparum Potency 3696.4 nM None
Plasmodium falciparum Plasmodium falciparum Potency 18526.0 nM None
Spodoptera exigua Spodoptera exigua Activity nan None 10.1021/np060219c
Spodoptera exigua Spodoptera exigua MIC 500.0 ppm 10.1021/np060219c
Trichoplusia ni Trichoplusia ni Activity nan None 10.1021/np060219c
None Unchecked Potency 3548.1 nM None
None Unchecked Potency 8912.5 nM None
None Unchecked Potency 14125.4 nM None
None Unchecked Potency 20596.2 nM None
None Unchecked Potency 28183.8 nM None

Metabolism Information