Microginin 791

Details

• Internal ID: d8a67700-9ab8-40fc-a28b-e1d1b816cf51
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Hybrid peptides
• IUPAC Name: 2-[[2-[[2-[[2-[(3-amino-10-chloro-2-hydroxydecanoyl)amino]-3-hydroxybutanoyl]-methylamino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• SMILES (Canonical): CC(C)CC(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)O)N(C)C(=O)C(C(C)O)NC(=O)C(C(CCCCCCCCl)N)O
• SMILES (Isomeric): CC(C)CC(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)O)N(C)C(=O)C(C(C)O)NC(=O)C(C(CCCCCCCCl)N)O
• InChI: InChI=1S/C39H58ClN5O10/c1-23(2)20-32(45(4)38(53)33(24(3)46)44-37(52)34(49)29(41)10-8-6-5-7-9-19-40)36(51)42-30(21-25-11-15-27(47)16-12-25)35(50)43-31(39(54)55)22-26-13-17-28(48)18-14-26/h11-18,23-24,29-34,46-49H,5-10,19-22,41H2,1-4H3,(H,42,51)(H,43,50)(H,44,52)(H,54,55)
• InChI Key: BPQYLQCHIXXZQB-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₉H₅₈ClN₅O₁₀
• Molecular Weight: 792.40 g/mol
• Exact Mass: 791.3872208 g/mol
• Topological Polar Surface Area (TPSA): 252.00 Ų
• XlogP: 1.50
• Atomic LogP (AlogP): 1.94
• H-Bond Acceptor: 10
• H-Bond Donor: 9
• Rotatable Bonds: 24

Synonyms

• DTXSID801046746

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7345	73.45%
Caco-2	-	0.8766	87.66%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Mitochondria	0.5554	55.54%
OATP2B1 inhibitior	+	0.5607	56.07%
OATP1B1 inhibitior	+	0.8879	88.79%
OATP1B3 inhibitior	+	0.9289	92.89%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.8398	83.98%
P-glycoprotein inhibitior	+	0.7243	72.43%
P-glycoprotein substrate	+	0.7866	78.66%
CYP3A4 substrate	+	0.6880	68.80%
CYP2C9 substrate	-	0.6031	60.31%
CYP2D6 substrate	-	0.7844	78.44%
CYP3A4 inhibition	+	0.6628	66.28%
CYP2C9 inhibition	-	0.8378	83.78%
CYP2C19 inhibition	-	0.7586	75.86%
CYP2D6 inhibition	-	0.8617	86.17%
CYP1A2 inhibition	-	0.8780	87.80%
CYP2C8 inhibition	+	0.5279	52.79%
CYP inhibitory promiscuity	-	0.9350	93.50%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8100	81.00%
Carcinogenicity (trinary)	Non-required	0.6293	62.93%
Eye corrosion	-	0.9882	98.82%
Eye irritation	-	0.9153	91.53%
Skin irritation	-	0.7884	78.84%
Skin corrosion	-	0.9271	92.71%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6689	66.89%
Micronuclear	+	0.8200	82.00%
Hepatotoxicity	+	0.5085	50.85%
skin sensitisation	-	0.8693	86.93%
Respiratory toxicity	+	0.7333	73.33%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.8375	83.75%
Nephrotoxicity	-	0.6569	65.69%
Acute Oral Toxicity (c)	III	0.6918	69.18%
Estrogen receptor binding	+	0.8423	84.23%
Androgen receptor binding	+	0.7456	74.56%
Thyroid receptor binding	+	0.5453	54.53%
Glucocorticoid receptor binding	+	0.6421	64.21%
Aromatase binding	+	0.5391	53.91%
PPAR gamma	+	0.7610	76.10%
Honey bee toxicity	-	0.8328	83.28%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6581	65.81%
Fish aquatic toxicity	+	0.9829	98.29%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.77%	98.95%
CHEMBL3837	P07711	Cathepsin L	99.70%	96.61%
CHEMBL4040	P28482	MAP kinase ERK2	99.64%	83.82%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	98.02%	93.10%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.77%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	97.16%	99.17%
CHEMBL3359	P21462	Formyl peptide receptor 1	96.08%	93.56%
CHEMBL2514	O95665	Neurotensin receptor 2	95.78%	100.00%
CHEMBL3492	P49721	Proteasome Macropain subunit	94.58%	90.24%
CHEMBL1255126	O15151	Protein Mdm4	94.29%	90.20%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	94.03%	92.29%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.53%	95.56%
CHEMBL236	P41143	Delta opioid receptor	91.08%	99.35%
CHEMBL3401	O75469	Pregnane X receptor	90.81%	94.73%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	90.67%	100.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	90.48%	90.71%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.45%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.65%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	89.32%	90.17%
CHEMBL2179	P04062	Beta-glucocerebrosidase	86.40%	85.31%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	86.32%	93.00%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	86.31%	97.23%
CHEMBL4227	P25090	Lipoxin A4 receptor	86.22%	100.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.58%	95.89%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	85.24%	90.93%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	83.86%	97.29%
CHEMBL2095164	P49354	Geranylgeranyl transferase type I	82.37%	92.80%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	82.33%	96.37%
CHEMBL2094135	Q96BI3	Gamma-secretase	82.16%	98.05%
CHEMBL5103	Q969S8	Histone deacetylase 10	82.06%	90.08%
CHEMBL4072	P07858	Cathepsin B	81.69%	93.67%
CHEMBL1907	P15144	Aminopeptidase N	80.92%	93.31%
CHEMBL4361	Q07820	Induced myeloid leukemia cell differentiation protein Mcl-1	80.57%	95.52%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.10%	95.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146684925
• LOTUS: LTS0119462
• wikiData: Q104246205