Anabaenopeptin SA2

Details

• Internal ID: d077ace4-0c44-48c1-abf0-f2575ae731e6
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
• IUPAC Name: (2S)-2-[[(3S,6S,9S,12R,15R)-3-benzyl-6-(hydroxymethyl)-9-[2-(4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-5-(diaminomethylideneamino)pentanoic acid
• SMILES (Canonical): CC(C)C1C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NCCCCC(C(=O)N1)NC(=O)NC(CCCN=C(N)N)C(=O)O)CC2=CC=CC=C2)CO)C)CCC3=CC=C(C=C3)O
• SMILES (Isomeric): CC(C)[C@@H]1C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)NCCCC[C@H](C(=O)N1)NC(=O)N[C@@H](CCCN=C(N)N)C(=O)O)CC2=CC=CC=C2)CO)C)CCC3=CC=C(C=C3)O
• InChI: InChI=1S/C41H60N10O10/c1-24(2)33-37(57)46-29(19-16-25-14-17-27(53)18-15-25)38(58)51(3)32(23-52)36(56)47-31(22-26-10-5-4-6-11-26)34(54)44-20-8-7-12-28(35(55)50-33)48-41(61)49-30(39(59)60)13-9-21-45-40(42)43/h4-6,10-11,14-15,17-18,24,28-33,52-53H,7-9,12-13,16,19-23H2,1-3H3,(H,44,54)(H,46,57)(H,47,56)(H,50,55)(H,59,60)(H4,42,43,45)(H2,48,49,61)/t28-,29+,30+,31+,32+,33-/m1/s1
• InChI Key: PJTXWCPGHAECAE-OCHARGQUSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₄₁H₆₀N₁₀O₁₀
• Molecular Weight: 853.00 g/mol
• Exact Mass: 852.44938815 g/mol
• Topological Polar Surface Area (TPSA): 320.00 Ų
• XlogP: 1.20
• Atomic LogP (AlogP): -1.03
• H-Bond Acceptor: 10
• H-Bond Donor: 11
• Rotatable Bonds: 14

Synonyms

• DTXSID201047510

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.4840	48.40%
Caco-2	-	0.8777	87.77%
Blood Brain Barrier	-	0.8250	82.50%
Human oral bioavailability	-	0.7857	78.57%
Subcellular localzation	Mitochondria	0.5008	50.08%
OATP2B1 inhibitior	-	0.5771	57.71%
OATP1B1 inhibitior	+	0.8415	84.15%
OATP1B3 inhibitior	+	0.9309	93.09%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	+	0.8824	88.24%
P-glycoprotein inhibitior	+	0.7424	74.24%
P-glycoprotein substrate	+	0.8786	87.86%
CYP3A4 substrate	+	0.7337	73.37%
CYP2C9 substrate	+	0.6048	60.48%
CYP2D6 substrate	-	0.8404	84.04%
CYP3A4 inhibition	-	0.6215	62.15%
CYP2C9 inhibition	-	0.8342	83.42%
CYP2C19 inhibition	-	0.8283	82.83%
CYP2D6 inhibition	-	0.8773	87.73%
CYP1A2 inhibition	-	0.8723	87.23%
CYP2C8 inhibition	+	0.7161	71.61%
CYP inhibitory promiscuity	-	0.9768	97.68%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8100	81.00%
Carcinogenicity (trinary)	Non-required	0.6308	63.08%
Eye corrosion	-	0.9844	98.44%
Eye irritation	-	0.9098	90.98%
Skin irritation	-	0.7614	76.14%
Skin corrosion	-	0.9289	92.89%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3924	39.24%
Micronuclear	+	0.8400	84.00%
Hepatotoxicity	+	0.5236	52.36%
skin sensitisation	-	0.8482	84.82%
Respiratory toxicity	+	0.8556	85.56%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.8000	80.00%
Nephrotoxicity	-	0.7146	71.46%
Acute Oral Toxicity (c)	III	0.6090	60.90%
Estrogen receptor binding	+	0.8169	81.69%
Androgen receptor binding	+	0.7131	71.31%
Thyroid receptor binding	+	0.5716	57.16%
Glucocorticoid receptor binding	-	0.5000	50.00%
Aromatase binding	+	0.6125	61.25%
PPAR gamma	+	0.7464	74.64%
Honey bee toxicity	-	0.7759	77.59%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.8555	85.55%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.90%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.57%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	99.13%	95.93%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.59%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.24%	91.11%
CHEMBL5103	Q969S8	Histone deacetylase 10	95.52%	90.08%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	94.72%	93.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.95%	97.09%
CHEMBL204	P00734	Thrombin	93.88%	96.01%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	93.42%	90.71%
CHEMBL3359	P21462	Formyl peptide receptor 1	93.24%	93.56%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	92.12%	97.64%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	91.67%	94.62%
CHEMBL4072	P07858	Cathepsin B	91.46%	93.67%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.26%	99.17%
CHEMBL1293287	P14735	Insulin-degrading enzyme	90.96%	88.10%
CHEMBL236	P41143	Delta opioid receptor	90.69%	99.35%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.63%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.14%	95.56%
CHEMBL4777	P25929	Neuropeptide Y receptor type 1	88.88%	96.67%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	88.21%	100.00%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	87.61%	95.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	86.96%	95.50%
CHEMBL4644	P41968	Melanocortin receptor 3	85.89%	99.52%
CHEMBL4608	P33032	Melanocortin receptor 5	85.52%	97.00%
CHEMBL2514	O95665	Neurotensin receptor 2	85.40%	100.00%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	85.40%	96.03%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	85.28%	88.42%
CHEMBL268	P43235	Cathepsin K	84.90%	96.85%
CHEMBL4227	P25090	Lipoxin A4 receptor	84.64%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.63%	86.33%
CHEMBL4101	P17612	cAMP-dependent protein kinase alpha-catalytic subunit	84.25%	82.86%
CHEMBL3384	Q16512	Protein kinase N1	84.23%	80.71%
CHEMBL259	P32245	Melanocortin receptor 4	83.82%	95.38%
CHEMBL5939	Q9NZ08	Endoplasmic reticulum aminopeptidase 1	82.66%	100.00%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	81.10%	100.00%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	81.05%	94.23%
CHEMBL2535	P11166	Glucose transporter	80.79%	98.75%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146684909
• LOTUS: LTS0116542
• wikiData: Q105210153