Microginin 755B

Details

• Internal ID: c2f077a0-c97d-4f82-994a-95903309d3ee
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Hybrid peptides
• IUPAC Name: 2-[[2-[[2-[2-[[2-hydroxy-3-(methylamino)decanoyl]amino]propanoyl-methylamino]-4-methylpentanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• SMILES (Canonical): CCCCCCCC(C(C(=O)NC(C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(CC1=CC=C(C=C1)O)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)O)O)NC
• SMILES (Isomeric): CCCCCCCC(C(C(=O)NC(C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(CC1=CC=C(C=C1)O)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)O)O)NC
• InChI: InChI=1S/C40H61N5O9/c1-8-9-10-11-12-13-31(41-5)35(48)37(50)42-26(4)38(51)45(7)34(22-25(2)3)39(52)44(6)33(24-28-16-20-30(47)21-17-28)36(49)43-32(40(53)54)23-27-14-18-29(46)19-15-27/h14-21,25-26,31-35,41,46-48H,8-13,22-24H2,1-7H3,(H,42,50)(H,43,49)(H,53,54)
• InChI Key: RNKRRAYDCMRPRF-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₀H₆₁N₅O₉
• Molecular Weight: 755.90 g/mol
• Exact Mass: 755.44692854 g/mol
• Topological Polar Surface Area (TPSA): 209.00 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 2.97
• H-Bond Acceptor: 9
• H-Bond Donor: 7
• Rotatable Bonds: 23

Synonyms

• DTXSID401333872

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6450	64.50%
Caco-2	-	0.8676	86.76%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.8143	81.43%
Subcellular localzation	Mitochondria	0.7288	72.88%
OATP2B1 inhibitior	+	0.5652	56.52%
OATP1B1 inhibitior	+	0.8536	85.36%
OATP1B3 inhibitior	+	0.9162	91.62%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8322	83.22%
BSEP inhibitior	+	0.8862	88.62%
P-glycoprotein inhibitior	+	0.7491	74.91%
P-glycoprotein substrate	+	0.8613	86.13%
CYP3A4 substrate	+	0.6753	67.53%
CYP2C9 substrate	-	0.5991	59.91%
CYP2D6 substrate	-	0.7473	74.73%
CYP3A4 inhibition	+	0.7022	70.22%
CYP2C9 inhibition	-	0.7469	74.69%
CYP2C19 inhibition	-	0.7477	74.77%
CYP2D6 inhibition	-	0.8460	84.60%
CYP1A2 inhibition	-	0.9056	90.56%
CYP2C8 inhibition	+	0.5807	58.07%
CYP inhibitory promiscuity	-	0.8236	82.36%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.6827	68.27%
Eye corrosion	-	0.9896	98.96%
Eye irritation	-	0.9149	91.49%
Skin irritation	-	0.8030	80.30%
Skin corrosion	-	0.9303	93.03%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3710	37.10%
Micronuclear	+	0.7300	73.00%
Hepatotoxicity	+	0.5086	50.86%
skin sensitisation	-	0.8855	88.55%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	-	0.6177	61.77%
Acute Oral Toxicity (c)	III	0.7058	70.58%
Estrogen receptor binding	+	0.8454	84.54%
Androgen receptor binding	+	0.7627	76.27%
Thyroid receptor binding	+	0.5472	54.72%
Glucocorticoid receptor binding	+	0.6621	66.21%
Aromatase binding	+	0.5356	53.56%
PPAR gamma	+	0.7538	75.38%
Honey bee toxicity	-	0.8493	84.93%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5275	52.75%
Fish aquatic toxicity	+	0.9911	99.11%

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	99.25%	96.61%
CHEMBL3060	Q9Y345	Glycine transporter 2	98.29%	99.17%
CHEMBL3359	P21462	Formyl peptide receptor 1	98.11%	93.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.24%	96.09%
CHEMBL1255126	O15151	Protein Mdm4	95.46%	90.20%
CHEMBL268	P43235	Cathepsin K	95.06%	96.85%
CHEMBL221	P23219	Cyclooxygenase-1	94.92%	90.17%
CHEMBL236	P41143	Delta opioid receptor	94.81%	99.35%
CHEMBL230	P35354	Cyclooxygenase-2	94.55%	89.63%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	94.18%	97.29%
CHEMBL2514	O95665	Neurotensin receptor 2	93.48%	100.00%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	93.43%	92.08%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	93.32%	100.00%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	92.12%	91.81%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	91.36%	92.29%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	91.20%	92.86%
CHEMBL242	Q92731	Estrogen receptor beta	90.91%	98.35%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	89.93%	90.71%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	89.43%	100.00%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	89.30%	93.10%
CHEMBL256	P0DMS8	Adenosine A3 receptor	88.78%	95.93%
CHEMBL4227	P25090	Lipoxin A4 receptor	88.51%	100.00%
CHEMBL3401	O75469	Pregnane X receptor	87.39%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.05%	95.56%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	86.94%	96.37%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	86.55%	95.50%
CHEMBL4040	P28482	MAP kinase ERK2	85.83%	83.82%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.74%	95.89%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	84.01%	95.64%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	83.67%	90.93%
CHEMBL2996	Q05655	Protein kinase C delta	83.39%	97.79%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.21%	96.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.85%	96.90%
CHEMBL5939	Q9NZ08	Endoplasmic reticulum aminopeptidase 1	82.30%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	81.91%	91.19%
CHEMBL3891	P07384	Calpain 1	81.10%	93.04%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	81.02%	89.33%
CHEMBL4072	P07858	Cathepsin B	80.82%	93.67%
CHEMBL1944	P08473	Neprilysin	80.57%	92.63%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.20%	97.14%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146684921
• LOTUS: LTS0062486
• wikiData: Q104246182