Culicinin B

Details

• Internal ID: ed688029-0afe-4fea-8521-e23c46a6c320
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Hybrid peptides
• IUPAC Name: (2S)-1-butanoyl-N-[(2S)-6-hydroxy-1-[[1-[[1-[[(2R)-1-[[(2S)-1-[[1-[[(2S)-1-[[3-[1-(2-hydroxyethylamino)propan-2-ylamino]-3-oxopropyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxodecan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1,8-dioxodecan-2-yl]pyrrolidine-2-carboxamide
• InChI: InChI=1S/C62H113N11O13/c1-16-19-20-21-24-40(8)34-48(55(81)68-47(32-39(6)7)56(82)71-62(14,15)60(86)70-46(31-38(4)5)54(80)64-27-26-51(77)65-42(10)37-63-28-30-74)67-53(79)43(11)66-59(85)61(12,13)72-57(83)49(35-41(9)33-45(76)36-44(75)18-3)69-58(84)50-25-22-29-73(50)52(78)23-17-2/h38-43,45-50,63,74,76H,16-37H2,1-15H3,(H,64,80)(H,65,77)(H,66,85)(H,67,79)(H,68,81)(H,69,84)(H,70,86)(H,71,82)(H,72,83)/t40?,41?,42?,43?,45?,46-,47-,48+,49-,50-/m0/s1
• InChI Key: QBWQHQZELQRVLB-FZSRJGQMSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₂H₁₁₃N₁₁O₁₃
• Molecular Weight: 1220.60 g/mol
• Exact Mass: 1219.85193270 g/mol
• Topological Polar Surface Area (TPSA): 352.00 Ų
• XlogP: 4.90
• Atomic LogP (AlogP): 2.84
• H-Bond Acceptor: 14
• H-Bond Donor: 12
• Rotatable Bonds: 43

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8045	80.45%
Caco-2	-	0.8585	85.85%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Lysosomes	0.5356	53.56%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8361	83.61%
OATP1B3 inhibitior	+	0.9156	91.56%
MATE1 inhibitior	-	0.9612	96.12%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.9609	96.09%
P-glycoprotein inhibitior	+	0.7426	74.26%
P-glycoprotein substrate	+	0.8888	88.88%
CYP3A4 substrate	+	0.7434	74.34%
CYP2C9 substrate	-	0.7983	79.83%
CYP2D6 substrate	-	0.7592	75.92%
CYP3A4 inhibition	-	0.8221	82.21%
CYP2C9 inhibition	-	0.8878	88.78%
CYP2C19 inhibition	-	0.8414	84.14%
CYP2D6 inhibition	-	0.8797	87.97%
CYP1A2 inhibition	-	0.9218	92.18%
CYP2C8 inhibition	+	0.7198	71.98%
CYP inhibitory promiscuity	-	0.9679	96.79%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8000	80.00%
Carcinogenicity (trinary)	Non-required	0.6280	62.80%
Eye corrosion	-	0.9831	98.31%
Eye irritation	-	0.8962	89.62%
Skin irritation	-	0.7869	78.69%
Skin corrosion	-	0.8844	88.44%
Ames mutagenesis	-	0.8137	81.37%
Human Ether-a-go-go-Related Gene inhibition	+	0.6860	68.60%
Micronuclear	+	0.6600	66.00%
Hepatotoxicity	+	0.5478	54.78%
skin sensitisation	-	0.8710	87.10%
Respiratory toxicity	+	0.7444	74.44%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	-	0.7254	72.54%
Acute Oral Toxicity (c)	III	0.6554	65.54%
Estrogen receptor binding	+	0.6497	64.97%
Androgen receptor binding	+	0.7068	70.68%
Thyroid receptor binding	+	0.5648	56.48%
Glucocorticoid receptor binding	+	0.6854	68.54%
Aromatase binding	+	0.7417	74.17%
PPAR gamma	+	0.7658	76.58%
Honey bee toxicity	-	0.7558	75.58%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5889	58.89%
Fish aquatic toxicity	-	0.4744	47.44%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.96%	98.95%
CHEMBL240	Q12809	HERG	99.51%	89.76%
CHEMBL230	P35354	Cyclooxygenase-2	99.40%	89.63%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	99.01%	97.29%
CHEMBL3359	P21462	Formyl peptide receptor 1	98.69%	93.56%
CHEMBL4361	Q07820	Induced myeloid leukemia cell differentiation protein Mcl-1	98.57%	95.52%
CHEMBL237	P41145	Kappa opioid receptor	98.44%	98.10%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	98.43%	91.81%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	98.39%	98.33%
CHEMBL4588	P22894	Matrix metalloproteinase 8	98.23%	94.66%
CHEMBL321	P14780	Matrix metalloproteinase 9	98.21%	92.12%
CHEMBL1914	P06276	Butyrylcholinesterase	98.16%	95.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.08%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.61%	96.09%
CHEMBL4227	P25090	Lipoxin A4 receptor	96.82%	100.00%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	96.77%	100.00%
CHEMBL3837	P07711	Cathepsin L	96.69%	96.61%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	96.24%	98.94%
CHEMBL4123	P30989	Neurotensin receptor 1	96.05%	96.67%
CHEMBL5103	Q969S8	Histone deacetylase 10	95.84%	90.08%
CHEMBL283	P08254	Matrix metalloproteinase 3	95.58%	97.29%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.54%	99.17%
CHEMBL2514	O95665	Neurotensin receptor 2	95.52%	100.00%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	95.06%	97.23%
CHEMBL3176	O43603	Galanin receptor 2	94.85%	98.89%
CHEMBL332	P03956	Matrix metalloproteinase-1	94.27%	94.50%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	94.08%	92.86%
CHEMBL3468	P55210	Caspase-7	93.95%	95.68%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	93.91%	98.24%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.88%	91.11%
CHEMBL4801	P29466	Caspase-1	93.78%	96.85%
CHEMBL1944495	P28065	Proteasome subunit beta type-9	93.75%	97.50%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	93.67%	90.71%
CHEMBL4777	P25929	Neuropeptide Y receptor type 1	93.49%	96.67%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	93.01%	95.36%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	92.93%	100.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	92.91%	96.47%
CHEMBL333	P08253	Matrix metalloproteinase-2	92.89%	96.31%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	92.76%	97.64%
CHEMBL236	P41143	Delta opioid receptor	92.45%	99.35%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	92.16%	95.17%
CHEMBL340	P08684	Cytochrome P450 3A4	92.12%	91.19%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	92.08%	97.14%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	91.61%	97.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.31%	94.45%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	91.03%	82.38%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	90.98%	90.93%
CHEMBL2474	P53582	Methionine aminopeptidase 1	90.29%	97.09%
CHEMBL202	P00374	Dihydrofolate reductase	90.11%	89.92%
CHEMBL4835	P00338	L-lactate dehydrogenase A chain	90.07%	95.34%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	89.41%	98.46%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	89.27%	96.21%
CHEMBL5255	O00206	Toll-like receptor 4	89.26%	92.50%
CHEMBL3238	P23786	Carnitine palmitoyltransferase 2	89.24%	94.05%
CHEMBL4625	Q07817	Apoptosis regulator Bcl-X	88.91%	99.77%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	88.23%	95.00%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	87.96%	92.88%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	87.91%	96.90%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	87.80%	94.33%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	87.57%	96.00%
CHEMBL2730	P21980	Protein-glutamine gamma-glutamyltransferase	87.56%	92.38%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.50%	99.23%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	87.22%	95.50%
CHEMBL3691	Q13822	Autotaxin	86.90%	96.39%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.78%	97.09%
CHEMBL255	P29275	Adenosine A2b receptor	86.76%	98.59%
CHEMBL2094135	Q96BI3	Gamma-secretase	86.40%	98.05%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	86.36%	98.75%
CHEMBL1968	P07099	Epoxide hydrolase 1	86.34%	98.57%
CHEMBL259	P32245	Melanocortin receptor 4	86.34%	95.38%
CHEMBL260	Q16539	MAP kinase p38 alpha	85.97%	97.78%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	85.87%	92.08%
CHEMBL3437	Q16853	Amine oxidase, copper containing	85.74%	94.00%
CHEMBL5555	O00767	Acyl-CoA desaturase	85.19%	97.50%
CHEMBL4073	P09237	Matrix metalloproteinase 7	85.17%	97.56%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	84.78%	93.00%
CHEMBL5979	P05186	Alkaline phosphatase, tissue-nonspecific isozyme	83.87%	85.40%
CHEMBL5701	Q9H2K8	Serine/threonine-protein kinase TAO3	83.43%	96.67%
CHEMBL1075317	P61964	WD repeat-containing protein 5	83.34%	96.33%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	83.32%	89.05%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	83.29%	93.10%
CHEMBL3105	P09874	Poly [ADP-ribose] polymerase-1	83.06%	93.90%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	82.68%	96.03%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	82.30%	90.24%
CHEMBL3018	Q9Y5Y6	Matriptase	82.19%	98.33%
CHEMBL1873	P00750	Tissue-type plasminogen activator	82.01%	93.33%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	81.37%	95.71%
CHEMBL4296	Q15858	Sodium channel protein type IX alpha subunit	80.97%	96.11%
CHEMBL228	P31645	Serotonin transporter	80.88%	95.51%
CHEMBL5646	Q6L5J4	FML2_HUMAN	80.63%	100.00%
CHEMBL234	P35462	Dopamine D3 receptor	80.57%	90.48%
CHEMBL4805	Q99572	P2X purinoceptor 7	80.04%	97.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139585561
• LOTUS: LTS0090784
• wikiData: Q77425354