cOB1 phermone

Details

• Internal ID: 78636786-6698-43e4-b689-ba8cf172f471
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]propanoic acid
• InChI: InChI=1S/C35H64N8O9/c1-16(2)13-23(30(46)37-15-25(44)38-22(12)35(51)52)40-34(50)28(20(9)10)43-31(47)24(14-17(3)4)41-33(49)27(19(7)8)42-29(45)21(11)39-32(48)26(36)18(5)6/h16-24,26-28H,13-15,36H2,1-12H3,(H,37,46)(H,38,44)(H,39,48)(H,40,50)(H,41,49)(H,42,45)(H,43,47)(H,51,52)/t21-,22-,23-,24-,26-,27-,28-/m0/s1
• InChI Key: CJVFIJXEPCVCTK-LWMBYGOMSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₆₄N₈O₉
• Molecular Weight: 740.90 g/mol
• Exact Mass: 740.47962565 g/mol
• Topological Polar Surface Area (TPSA): 267.00 Ų
• XlogP: -1.70
• Atomic LogP (AlogP): -0.48
• H-Bond Acceptor: 9
• H-Bond Donor: 9
• Rotatable Bonds: 22

Synonyms

• COB1
• 163193-68-8
• orb2277198
• CHEMBL1631576
• CHEBI:205270
• HY-P5554
• EX-A13069
• H-Val-Ala-Val-Leu-Val-Leu-Gly-Ala-OH
• DA-52003
• CS-0887670
• T80283
• (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]propanoic acid

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7171	71.71%
Caco-2	-	0.8570	85.70%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.5411	54.11%
OATP2B1 inhibitior	-	0.7134	71.34%
OATP1B1 inhibitior	+	0.9255	92.55%
OATP1B3 inhibitior	+	0.9425	94.25%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.7257	72.57%
P-glycoprotein inhibitior	+	0.7089	70.89%
P-glycoprotein substrate	+	0.6960	69.60%
CYP3A4 substrate	+	0.5474	54.74%
CYP2C9 substrate	+	0.5918	59.18%
CYP2D6 substrate	-	0.8228	82.28%
CYP3A4 inhibition	-	0.8976	89.76%
CYP2C9 inhibition	-	0.9327	93.27%
CYP2C19 inhibition	-	0.9119	91.19%
CYP2D6 inhibition	-	0.9544	95.44%
CYP1A2 inhibition	-	0.9610	96.10%
CYP2C8 inhibition	-	0.8784	87.84%
CYP inhibitory promiscuity	-	0.9896	98.96%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8200	82.00%
Carcinogenicity (trinary)	Non-required	0.6645	66.45%
Eye corrosion	-	0.9616	96.16%
Eye irritation	-	0.9054	90.54%
Skin irritation	-	0.8615	86.15%
Skin corrosion	-	0.9558	95.58%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4685	46.85%
Micronuclear	-	0.5300	53.00%
Hepatotoxicity	+	0.5323	53.23%
skin sensitisation	-	0.9224	92.24%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	-	0.5420	54.20%
Mitochondrial toxicity	-	0.7000	70.00%
Nephrotoxicity	-	0.5949	59.49%
Acute Oral Toxicity (c)	III	0.6204	62.04%
Estrogen receptor binding	+	0.6979	69.79%
Androgen receptor binding	+	0.6090	60.90%
Thyroid receptor binding	+	0.5483	54.83%
Glucocorticoid receptor binding	+	0.6450	64.50%
Aromatase binding	+	0.6597	65.97%
PPAR gamma	+	0.6238	62.38%
Honey bee toxicity	-	0.9157	91.57%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.8200	82.00%
Fish aquatic toxicity	-	0.5899	58.99%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.47%	98.95%
CHEMBL230	P35354	Cyclooxygenase-2	98.83%	89.63%
CHEMBL221	P23219	Cyclooxygenase-1	97.85%	90.17%
CHEMBL236	P41143	Delta opioid receptor	96.60%	99.35%
CHEMBL4040	P28482	MAP kinase ERK2	96.48%	83.82%
CHEMBL3359	P21462	Formyl peptide receptor 1	95.55%	93.56%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	94.65%	100.00%
CHEMBL3308	P55212	Caspase-6	94.64%	97.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.30%	96.09%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	90.58%	96.47%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	90.34%	97.23%
CHEMBL2514	O95665	Neurotensin receptor 2	89.17%	100.00%
CHEMBL5701	Q9H2K8	Serine/threonine-protein kinase TAO3	88.84%	96.67%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	88.72%	92.29%
CHEMBL3776	Q14790	Caspase-8	88.51%	97.06%
CHEMBL1801	P00747	Plasminogen	87.63%	92.44%
CHEMBL2095164	P49354	Geranylgeranyl transferase type I	87.17%	92.80%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.14%	96.00%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	86.70%	89.33%
CHEMBL3176	O43603	Galanin receptor 2	85.79%	98.89%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.52%	99.17%
CHEMBL2094135	Q96BI3	Gamma-secretase	85.50%	98.05%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.74%	91.11%
CHEMBL237	P41145	Kappa opioid receptor	84.49%	98.10%
CHEMBL4816	Q9Y243	Serine/threonine-protein kinase AKT3	84.25%	96.28%
CHEMBL1255126	O15151	Protein Mdm4	84.00%	90.20%
CHEMBL2413	P32246	C-C chemokine receptor type 1	83.92%	89.50%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	83.79%	95.71%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	83.34%	98.33%
CHEMBL4801	P29466	Caspase-1	82.53%	96.85%
CHEMBL3837	P07711	Cathepsin L	82.48%	96.61%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.32%	90.71%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.20%	96.90%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	81.12%	97.21%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	80.33%	98.94%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 53317256
• LOTUS: LTS0144132
• wikiData: Q77423263