Microginin 690

Details

• Internal ID: c99a060d-7975-4337-8e85-3093c7f08e6b
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Hybrid peptides
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-3-amino-2-hydroxydecanoyl]-methylamino]-4-methylsulfinylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• InChI: InChI=1S/C34H50N4O9S/c1-4-5-6-7-8-9-26(35)30(41)33(44)38(2)29(18-19-48(3)47)32(43)36-27(20-22-10-14-24(39)15-11-22)31(42)37-28(34(45)46)21-23-12-16-25(40)17-13-23/h10-17,26-30,39-41H,4-9,18-21,35H2,1-3H3,(H,36,43)(H,37,42)(H,45,46)/t26-,27-,28-,29-,30-,48?/m0/s1
• InChI Key: LCOSSHYAIKTVFM-VKRCEVIMSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₄H₅₀N₄O₉S
• Molecular Weight: 690.80 g/mol
• Exact Mass: 690.32985036 g/mol
• Topological Polar Surface Area (TPSA): 239.00 Ų
• XlogP: 0.40
• Atomic LogP (AlogP): 1.58
• H-Bond Acceptor: 9
• H-Bond Donor: 7
• Rotatable Bonds: 21

Synonyms

• microginin 690 revised
• MLS000728323
• SMR000453596
• CHEMBL1344034
• BDBM54151
• cid_16746541
• DTXSID101015582
• HMS2222D14
• (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-3-amino-2-hydroxy-1-oxodecyl]-methylamino]-4-methylsulfinyl-1-oxobutyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-3-amino-2-hydroxy-decanoyl]-methyl-amino]-4-methylsulfinyl-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propionic acid
• (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-3-amino-2-hydroxydecanoyl]-methylamino]-4-methylsulfinylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-3-azanyl-2-oxidanyl-decanoyl]-methyl-amino]-4-methylsulfinyl-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• 958961-34-7

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8198	81.98%
Caco-2	-	0.8814	88.14%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.7714	77.14%
Subcellular localzation	Mitochondria	0.5099	50.99%
OATP2B1 inhibitior	+	0.5653	56.53%
OATP1B1 inhibitior	+	0.8728	87.28%
OATP1B3 inhibitior	+	0.9282	92.82%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	+	0.9450	94.50%
P-glycoprotein inhibitior	+	0.7123	71.23%
P-glycoprotein substrate	+	0.7381	73.81%
CYP3A4 substrate	+	0.6475	64.75%
CYP2C9 substrate	-	0.8054	80.54%
CYP2D6 substrate	-	0.7831	78.31%
CYP3A4 inhibition	-	0.5220	52.20%
CYP2C9 inhibition	-	0.8032	80.32%
CYP2C19 inhibition	-	0.8064	80.64%
CYP2D6 inhibition	-	0.8170	81.70%
CYP1A2 inhibition	-	0.8325	83.25%
CYP2C8 inhibition	+	0.5947	59.47%
CYP inhibitory promiscuity	-	0.9753	97.53%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.5604	56.04%
Carcinogenicity (trinary)	Non-required	0.6377	63.77%
Eye corrosion	-	0.9837	98.37%
Eye irritation	-	0.9243	92.43%
Skin irritation	-	0.7816	78.16%
Skin corrosion	-	0.9238	92.38%
Ames mutagenesis	-	0.7700	77.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4177	41.77%
Micronuclear	+	0.8200	82.00%
Hepatotoxicity	-	0.6323	63.23%
skin sensitisation	-	0.8525	85.25%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	-	0.7855	78.55%
Acute Oral Toxicity (c)	III	0.6390	63.90%
Estrogen receptor binding	+	0.8127	81.27%
Androgen receptor binding	+	0.7665	76.65%
Thyroid receptor binding	+	0.5288	52.88%
Glucocorticoid receptor binding	+	0.6712	67.12%
Aromatase binding	-	0.5000	50.00%
PPAR gamma	+	0.7195	71.95%
Honey bee toxicity	-	0.8659	86.59%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.6384	63.84%
Fish aquatic toxicity	+	0.9793	97.93%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.84%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	98.73%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.19%	96.09%
CHEMBL1255126	O15151	Protein Mdm4	96.95%	90.20%
CHEMBL3837	P07711	Cathepsin L	95.57%	96.61%
CHEMBL3359	P21462	Formyl peptide receptor 1	95.27%	93.56%
CHEMBL2514	O95665	Neurotensin receptor 2	94.94%	100.00%
CHEMBL4040	P28482	MAP kinase ERK2	94.12%	83.82%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	94.05%	92.29%
CHEMBL236	P41143	Delta opioid receptor	93.54%	99.35%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	91.76%	97.29%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.79%	94.45%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	90.71%	100.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	90.21%	96.95%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	90.11%	92.08%
CHEMBL4227	P25090	Lipoxin A4 receptor	88.92%	100.00%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	88.11%	91.81%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.88%	95.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.68%	90.71%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.60%	91.11%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	87.51%	93.10%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	86.93%	100.00%
CHEMBL221	P23219	Cyclooxygenase-1	86.48%	90.17%
CHEMBL3401	O75469	Pregnane X receptor	86.44%	94.73%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	85.06%	95.50%
CHEMBL4072	P07858	Cathepsin B	84.90%	93.67%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	84.85%	93.00%
CHEMBL340	P08684	Cytochrome P450 3A4	84.38%	91.19%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.57%	95.89%
CHEMBL3891	P07384	Calpain 1	83.35%	93.04%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	81.63%	97.23%
CHEMBL4105838	Q96GG9	DCN1-like protein 1	80.65%	95.00%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	80.16%	96.37%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 16746541
• LOTUS: LTS0153458
• wikiData: Q104246271