Microcin SF608

Details

• Internal ID: a56378d8-aece-4946-80b5-0f65ae3b882a
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides
• IUPAC Name: (2S,3aS,6R,7aS)-N-[4-(diaminomethylideneamino)butyl]-6-hydroxy-1-[(2S)-2-[[(2S)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
• InChI: InChI=1S/C32H44N6O6/c33-32(34)36-15-5-4-14-35-29(42)27-18-22-10-13-24(40)19-26(22)38(27)31(44)25(16-20-6-2-1-3-7-20)37-30(43)28(41)17-21-8-11-23(39)12-9-21/h1-3,6-9,11-12,22,24-28,39-41H,4-5,10,13-19H2,(H,35,42)(H,37,43)(H4,33,34,36)/t22-,24+,25-,26-,27-,28-/m0/s1
• InChI Key: HYPWKJJQJSEUDS-GFZBRZDVSA-N
• Popularity: 10 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₄₄N₆O₆
• Molecular Weight: 608.70 g/mol
• Exact Mass: 608.33223314 g/mol
• Topological Polar Surface Area (TPSA): 204.00 Ų
• XlogP: 1.30
• Atomic LogP (AlogP): 0.32
• H-Bond Acceptor: 7
• H-Bond Donor: 7
• Rotatable Bonds: 13

Synonyms

• CHEMBL2386692
• SCHEMBL1371098
• BDBM50491950
• (2S,3aS,6R,7aS)-N-[4-(diaminomethylideneamino)butyl]-6-hydroxy-1-[(2S)-2-[[(2S)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8711	87.11%
Caco-2	-	0.8847	88.47%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.7571	75.71%
Subcellular localzation	Mitochondria	0.6502	65.02%
OATP2B1 inhibitior	-	0.7133	71.33%
OATP1B1 inhibitior	+	0.8626	86.26%
OATP1B3 inhibitior	+	0.9409	94.09%
MATE1 inhibitior	-	0.7600	76.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	+	0.9101	91.01%
P-glycoprotein inhibitior	+	0.7377	73.77%
P-glycoprotein substrate	+	0.8899	88.99%
CYP3A4 substrate	+	0.7092	70.92%
CYP2C9 substrate	-	0.6139	61.39%
CYP2D6 substrate	-	0.7150	71.50%
CYP3A4 inhibition	-	0.7545	75.45%
CYP2C9 inhibition	-	0.8662	86.62%
CYP2C19 inhibition	-	0.8304	83.04%
CYP2D6 inhibition	-	0.9228	92.28%
CYP1A2 inhibition	-	0.8454	84.54%
CYP2C8 inhibition	+	0.5653	56.53%
CYP inhibitory promiscuity	-	0.9562	95.62%
UGT catelyzed	+	1.0000	100.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.6075	60.75%
Eye corrosion	-	0.9895	98.95%
Eye irritation	-	0.9461	94.61%
Skin irritation	-	0.7592	75.92%
Skin corrosion	-	0.9285	92.85%
Ames mutagenesis	-	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3774	37.74%
Micronuclear	+	0.8900	89.00%
Hepatotoxicity	-	0.5539	55.39%
skin sensitisation	-	0.8680	86.80%
Respiratory toxicity	+	0.8778	87.78%
Reproductive toxicity	+	0.9556	95.56%
Mitochondrial toxicity	+	0.9250	92.50%
Nephrotoxicity	-	0.8300	83.00%
Acute Oral Toxicity (c)	III	0.6237	62.37%
Estrogen receptor binding	+	0.7614	76.14%
Androgen receptor binding	+	0.7108	71.08%
Thyroid receptor binding	-	0.5061	50.61%
Glucocorticoid receptor binding	+	0.6521	65.21%
Aromatase binding	+	0.5220	52.20%
PPAR gamma	+	0.7360	73.60%
Honey bee toxicity	-	0.7557	75.57%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	-	0.3988	39.88%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.74%	98.95%
CHEMBL4040	P28482	MAP kinase ERK2	98.46%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.45%	96.09%
CHEMBL204	P00734	Thrombin	98.17%	96.01%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.01%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	97.13%	90.17%
CHEMBL4777	P25929	Neuropeptide Y receptor type 1	94.93%	96.67%
CHEMBL4227	P25090	Lipoxin A4 receptor	94.23%	100.00%
CHEMBL2514	O95665	Neurotensin receptor 2	93.68%	100.00%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	92.37%	97.64%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	92.12%	98.33%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	91.40%	95.89%
CHEMBL5701	Q9H2K8	Serine/threonine-protein kinase TAO3	90.98%	96.67%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.84%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.20%	99.17%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	89.96%	91.81%
CHEMBL1255126	O15151	Protein Mdm4	89.09%	90.20%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	88.61%	97.21%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	88.56%	93.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.27%	97.09%
CHEMBL340	P08684	Cytochrome P450 3A4	88.16%	91.19%
CHEMBL2327	P21452	Neurokinin 2 receptor	87.71%	98.89%
CHEMBL3891	P07384	Calpain 1	86.73%	93.04%
CHEMBL5646	Q6L5J4	FML2_HUMAN	86.28%	100.00%
CHEMBL5028	O14672	ADAM10	86.08%	97.50%
CHEMBL2535	P11166	Glucose transporter	85.69%	98.75%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	85.64%	89.67%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.09%	90.71%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	82.92%	100.00%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	82.36%	97.29%
CHEMBL4101	P17612	cAMP-dependent protein kinase alpha-catalytic subunit	81.95%	82.86%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.56%	97.14%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	81.36%	89.33%
CHEMBL3902	P09211	Glutathione S-transferase Pi	81.26%	93.81%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	81.22%	96.03%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.13%	94.45%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	80.31%	82.69%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	80.18%	88.42%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	80.18%	96.25%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.16%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10793809
• LOTUS: LTS0205338
• wikiData: Q77500122