Microginin 612

Details

• Internal ID: 434be812-78e9-409c-aabb-608dd4d4f052
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Hybrid peptides
• IUPAC Name: (2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-3-amino-2-hydroxyoctanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
• SMILES (Canonical): CCCCCC(C(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)N(C)C(CC2=CC=C(C=C2)O)C(=O)N3CCCC3C(=O)O)O)N
• SMILES (Isomeric): CCCCC[C@H]([C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N(C)[C@@H](CC2=CC=C(C=C2)O)C(=O)N3CCC[C@H]3C(=O)O)O)N
• InChI: InChI=1S/C32H44N4O8/c1-3-4-5-7-24(33)28(39)29(40)34-25(18-20-9-13-22(37)14-10-20)30(41)35(2)27(19-21-11-15-23(38)16-12-21)31(42)36-17-6-8-26(36)32(43)44/h9-16,24-28,37-39H,3-8,17-19,33H2,1-2H3,(H,34,40)(H,43,44)/t24-,25+,26+,27+,28+/m1/s1
• InChI Key: DPIAGPAEHFCIAF-ABTFIVDISA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₄₄N₄O₈
• Molecular Weight: 612.70 g/mol
• Exact Mass: 612.31591437 g/mol
• Topological Polar Surface Area (TPSA): 194.00 Ų
• XlogP: 0.50
• Atomic LogP (AlogP): 1.54
• H-Bond Acceptor: 8
• H-Bond Donor: 6
• Rotatable Bonds: 15

Synonyms

• DTXSID201047215

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5258	52.58%
Caco-2	-	0.8591	85.91%
Blood Brain Barrier	-	0.8250	82.50%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.5146	51.46%
OATP2B1 inhibitior	-	0.7112	71.12%
OATP1B1 inhibitior	+	0.8831	88.31%
OATP1B3 inhibitior	+	0.9237	92.37%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.8503	85.03%
P-glycoprotein inhibitior	+	0.7147	71.47%
P-glycoprotein substrate	+	0.8251	82.51%
CYP3A4 substrate	+	0.6768	67.68%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7633	76.33%
CYP3A4 inhibition	-	0.7206	72.06%
CYP2C9 inhibition	-	0.8271	82.71%
CYP2C19 inhibition	-	0.8165	81.65%
CYP2D6 inhibition	-	0.8520	85.20%
CYP1A2 inhibition	-	0.9134	91.34%
CYP2C8 inhibition	-	0.6158	61.58%
CYP inhibitory promiscuity	-	0.8923	89.23%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.6711	67.11%
Eye corrosion	-	0.9907	99.07%
Eye irritation	-	0.9439	94.39%
Skin irritation	-	0.7861	78.61%
Skin corrosion	-	0.9349	93.49%
Ames mutagenesis	-	0.8337	83.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.3824	38.24%
Micronuclear	+	0.8100	81.00%
Hepatotoxicity	+	0.5764	57.64%
skin sensitisation	-	0.8878	88.78%
Respiratory toxicity	+	0.7778	77.78%
Reproductive toxicity	+	0.9444	94.44%
Mitochondrial toxicity	+	0.8375	83.75%
Nephrotoxicity	-	0.8247	82.47%
Acute Oral Toxicity (c)	III	0.6738	67.38%
Estrogen receptor binding	+	0.7247	72.47%
Androgen receptor binding	+	0.7270	72.70%
Thyroid receptor binding	-	0.5588	55.88%
Glucocorticoid receptor binding	+	0.7000	70.00%
Aromatase binding	-	0.5227	52.27%
PPAR gamma	+	0.6781	67.81%
Honey bee toxicity	-	0.8993	89.93%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5276	52.76%
Fish aquatic toxicity	+	0.9739	97.39%

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	98.36%	96.09%
CHEMBL230	P35354	Cyclooxygenase-2	98.07%	89.63%
CHEMBL2514	O95665	Neurotensin receptor 2	97.36%	100.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.89%	99.17%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	95.15%	100.00%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	94.41%	91.81%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	94.37%	98.33%
CHEMBL340	P08684	Cytochrome P450 3A4	93.96%	91.19%
CHEMBL1978	P11511	Cytochrome P450 19A1	93.87%	91.76%
CHEMBL3837	P07711	Cathepsin L	93.80%	96.61%
CHEMBL3359	P21462	Formyl peptide receptor 1	93.66%	93.56%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	92.91%	95.89%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	92.40%	97.64%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	91.89%	90.71%
CHEMBL4227	P25090	Lipoxin A4 receptor	91.89%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.99%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.63%	95.89%
CHEMBL1907599	P05556	Integrin alpha-4/beta-1	90.50%	92.86%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	90.12%	92.86%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	89.76%	93.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.33%	97.09%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	88.11%	98.24%
CHEMBL1255126	O15151	Protein Mdm4	87.96%	90.20%
CHEMBL221	P23219	Cyclooxygenase-1	87.92%	90.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.02%	94.45%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	86.48%	93.10%
CHEMBL233	P35372	Mu opioid receptor	85.00%	97.93%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	83.83%	100.00%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	83.78%	97.29%
CHEMBL261	P00915	Carbonic anhydrase I	82.00%	96.76%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.96%	94.33%
CHEMBL5103	Q969S8	Histone deacetylase 10	81.89%	90.08%
CHEMBL4040	P28482	MAP kinase ERK2	81.76%	83.82%
CHEMBL4123	P30989	Neurotensin receptor 1	81.44%	96.67%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	81.43%	95.00%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	81.25%	96.37%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.00%	97.14%

Plants that contains it

• Taiwania cryptomerioides

Cross-Links

• PubChem: 132534544
• LOTUS: LTS0146618
• wikiData: Q105172163