Anabaenopeptin SA4

Details

• Internal ID: d52aa2ef-8e47-4fac-b525-0a7d56184f86
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
• IUPAC Name: (2S)-6-amino-2-[[(3S,6S,9S,12S,15R)-6-(2-amino-2-oxoethyl)-3-benzyl-12-butan-2-yl-7-methyl-2,5,8,11,14-pentaoxo-9-(3-phenylpropyl)-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]hexanoic acid
• InChI: InChI=1S/C44H65N9O9/c1-4-28(2)37-41(58)48-32(23-15-20-29-16-7-5-8-17-29)42(59)53(3)35(27-36(46)54)40(57)49-34(26-30-18-9-6-10-19-30)38(55)47-25-14-12-21-31(39(56)52-37)50-44(62)51-33(43(60)61)22-11-13-24-45/h5-10,16-19,28,31-35,37H,4,11-15,20-27,45H2,1-3H3,(H2,46,54)(H,47,55)(H,48,58)(H,49,57)(H,52,56)(H,60,61)(H2,50,51,62)/t28?,31-,32+,33+,34+,35+,37+/m1/s1
• InChI Key: JSOIQLMWACYOFN-UFKBWYCDSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₄H₆₅N₉O₉
• Molecular Weight: 864.00 g/mol
• Exact Mass: 863.49052468 g/mol
• Topological Polar Surface Area (TPSA): 284.00 Ų
• XlogP: -0.10
• Atomic LogP (AlogP): 1.00
• H-Bond Acceptor: 9
• H-Bond Donor: 9
• Rotatable Bonds: 17

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6880	68.80%
Caco-2	-	0.8763	87.63%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Lysosomes	0.4441	44.41%
OATP2B1 inhibitior	-	0.5754	57.54%
OATP1B1 inhibitior	+	0.8472	84.72%
OATP1B3 inhibitior	+	0.9309	93.09%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.9103	91.03%
P-glycoprotein inhibitior	+	0.7602	76.02%
P-glycoprotein substrate	+	0.8781	87.81%
CYP3A4 substrate	+	0.7222	72.22%
CYP2C9 substrate	-	0.5928	59.28%
CYP2D6 substrate	-	0.8163	81.63%
CYP3A4 inhibition	-	0.7337	73.37%
CYP2C9 inhibition	-	0.7284	72.84%
CYP2C19 inhibition	-	0.8514	85.14%
CYP2D6 inhibition	-	0.9193	91.93%
CYP1A2 inhibition	-	0.9250	92.50%
CYP2C8 inhibition	+	0.6039	60.39%
CYP inhibitory promiscuity	-	0.9656	96.56%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8400	84.00%
Carcinogenicity (trinary)	Non-required	0.6387	63.87%
Eye corrosion	-	0.9880	98.80%
Eye irritation	-	0.9124	91.24%
Skin irritation	-	0.7829	78.29%
Skin corrosion	-	0.9401	94.01%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6597	65.97%
Micronuclear	+	0.8900	89.00%
Hepatotoxicity	-	0.5071	50.71%
skin sensitisation	-	0.8873	88.73%
Respiratory toxicity	+	0.9000	90.00%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	-	0.6138	61.38%
Acute Oral Toxicity (c)	III	0.6347	63.47%
Estrogen receptor binding	+	0.8171	81.71%
Androgen receptor binding	+	0.6799	67.99%
Thyroid receptor binding	+	0.5595	55.95%
Glucocorticoid receptor binding	+	0.5671	56.71%
Aromatase binding	+	0.6149	61.49%
PPAR gamma	+	0.7778	77.78%
Honey bee toxicity	-	0.7826	78.26%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.9241	92.41%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.85%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.45%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	97.76%	90.17%
CHEMBL4040	P28482	MAP kinase ERK2	97.35%	83.82%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	96.80%	93.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.62%	94.45%
CHEMBL226	P30542	Adenosine A1 receptor	94.59%	95.93%
CHEMBL3359	P21462	Formyl peptide receptor 1	94.25%	93.56%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	94.01%	98.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.79%	97.09%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	92.52%	95.00%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	90.94%	97.64%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	90.73%	88.42%
CHEMBL5103	Q969S8	Histone deacetylase 10	90.61%	90.08%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.23%	95.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	90.04%	90.71%
CHEMBL236	P41143	Delta opioid receptor	89.87%	99.35%
CHEMBL4227	P25090	Lipoxin A4 receptor	89.44%	100.00%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	87.52%	98.24%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	87.11%	96.47%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	86.83%	82.69%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.49%	86.33%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	85.47%	95.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.17%	99.17%
CHEMBL1293287	P14735	Insulin-degrading enzyme	84.98%	88.10%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.57%	91.11%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	84.27%	100.00%
CHEMBL255	P29275	Adenosine A2b receptor	83.63%	98.59%
CHEMBL4071	P08311	Cathepsin G	83.37%	94.64%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	83.31%	94.62%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	82.85%	93.03%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.06%	95.89%
CHEMBL5805	Q9NR97	Toll-like receptor 8	81.75%	96.25%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.01%	97.14%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	80.80%	96.03%
CHEMBL2327	P21452	Neurokinin 2 receptor	80.74%	98.89%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	80.47%	96.37%
CHEMBL3384	Q16512	Protein kinase N1	80.32%	80.71%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	80.21%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146684911
• LOTUS: LTS0225756
• wikiData: Q105134480