Microginin 590B

Details

• Internal ID: 3c824ed3-d7de-45a6-99fd-122deec56328
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Hybrid peptides
• IUPAC Name: 1-[2-[[2-[(3-amino-2-hydroxydecanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
• SMILES (Canonical): CCCCCCCC(C(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)N(C)C(CC(C)C)C(=O)N2CCCC2C(=O)O)O)N
• SMILES (Isomeric): CCCCCCCC(C(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)N(C)C(CC(C)C)C(=O)N2CCCC2C(=O)O)O)N
• InChI: InChI=1S/C31H50N4O7/c1-5-6-7-8-9-11-23(32)27(37)28(38)33-24(19-21-13-15-22(36)16-14-21)29(39)34(4)26(18-20(2)3)30(40)35-17-10-12-25(35)31(41)42/h13-16,20,23-27,36-37H,5-12,17-19,32H2,1-4H3,(H,33,38)(H,41,42)
• InChI Key: KYDXAZLZVXVQPG-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₅₀N₄O₇
• Molecular Weight: 590.80 g/mol
• Exact Mass: 590.36794995 g/mol
• Topological Polar Surface Area (TPSA): 174.00 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 2.42
• H-Bond Acceptor: 7
• H-Bond Donor: 5
• Rotatable Bonds: 17

Synonyms

• DTXSID001046392

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5000	50.00%
Caco-2	-	0.8361	83.61%
Blood Brain Barrier	-	0.9250	92.50%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.5342	53.42%
OATP2B1 inhibitior	-	0.7170	71.70%
OATP1B1 inhibitior	+	0.8870	88.70%
OATP1B3 inhibitior	+	0.9164	91.64%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.5970	59.70%
P-glycoprotein inhibitior	+	0.6904	69.04%
P-glycoprotein substrate	+	0.8567	85.67%
CYP3A4 substrate	+	0.6966	69.66%
CYP2C9 substrate	-	0.5962	59.62%
CYP2D6 substrate	-	0.7669	76.69%
CYP3A4 inhibition	-	0.7135	71.35%
CYP2C9 inhibition	-	0.8574	85.74%
CYP2C19 inhibition	-	0.8632	86.32%
CYP2D6 inhibition	-	0.8888	88.88%
CYP1A2 inhibition	-	0.8997	89.97%
CYP2C8 inhibition	+	0.4465	44.65%
CYP inhibitory promiscuity	-	0.9417	94.17%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.6831	68.31%
Eye corrosion	-	0.9895	98.95%
Eye irritation	-	0.9441	94.41%
Skin irritation	-	0.7808	78.08%
Skin corrosion	-	0.9225	92.25%
Ames mutagenesis	-	0.8837	88.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.5460	54.60%
Micronuclear	+	0.7700	77.00%
Hepatotoxicity	+	0.5784	57.84%
skin sensitisation	-	0.8729	87.29%
Respiratory toxicity	+	0.7444	74.44%
Reproductive toxicity	+	0.9333	93.33%
Mitochondrial toxicity	+	0.9000	90.00%
Nephrotoxicity	-	0.8807	88.07%
Acute Oral Toxicity (c)	III	0.6281	62.81%
Estrogen receptor binding	+	0.6914	69.14%
Androgen receptor binding	+	0.6991	69.91%
Thyroid receptor binding	-	0.5433	54.33%
Glucocorticoid receptor binding	+	0.6296	62.96%
Aromatase binding	+	0.5501	55.01%
PPAR gamma	+	0.5718	57.18%
Honey bee toxicity	-	0.8918	89.18%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5449	54.49%
Fish aquatic toxicity	+	0.9416	94.16%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.94%	98.95%
CHEMBL3837	P07711	Cathepsin L	99.40%	96.61%
CHEMBL230	P35354	Cyclooxygenase-2	99.18%	89.63%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.61%	96.09%
CHEMBL2514	O95665	Neurotensin receptor 2	97.89%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	97.41%	93.56%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	96.47%	100.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	96.13%	99.17%
CHEMBL221	P23219	Cyclooxygenase-1	96.01%	90.17%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	95.55%	90.71%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	95.51%	91.81%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	95.19%	98.33%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	94.15%	92.86%
CHEMBL4227	P25090	Lipoxin A4 receptor	93.91%	100.00%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	93.53%	97.64%
CHEMBL1978	P11511	Cytochrome P450 19A1	92.84%	91.76%
CHEMBL268	P43235	Cathepsin K	92.63%	96.85%
CHEMBL340	P08684	Cytochrome P450 3A4	92.56%	91.19%
CHEMBL5608	Q16288	NT-3 growth factor receptor	91.74%	95.89%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	91.51%	97.29%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	91.38%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.31%	95.56%
CHEMBL1907599	P05556	Integrin alpha-4/beta-1	91.02%	92.86%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	90.99%	93.00%
CHEMBL237	P41145	Kappa opioid receptor	89.91%	98.10%
CHEMBL5103	Q969S8	Histone deacetylase 10	89.41%	90.08%
CHEMBL1255126	O15151	Protein Mdm4	88.93%	90.20%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.31%	97.09%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	88.04%	100.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	87.22%	97.14%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	86.54%	93.10%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	85.33%	98.24%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.03%	94.45%
CHEMBL4040	P28482	MAP kinase ERK2	84.55%	83.82%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	83.55%	96.37%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.45%	94.33%
CHEMBL236	P41143	Delta opioid receptor	81.80%	99.35%
CHEMBL261	P00915	Carbonic anhydrase I	80.90%	96.76%
CHEMBL1944495	P28065	Proteasome subunit beta type-9	80.75%	97.50%
CHEMBL4777	P25929	Neuropeptide Y receptor type 1	80.53%	96.67%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.35%	97.25%
CHEMBL4123	P30989	Neurotensin receptor 1	80.15%	96.67%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146684946
• LOTUS: LTS0155488
• wikiData: Q104246311