Cavinafungin A

Details

• Internal ID: b7e256d9-b6da-43a8-afb7-0cd274504988
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: [(3S)-3-[[(2S)-2-[[(2S,4R)-1-[(2S,3R)-3-hydroxy-2-[[(Z)-octadec-9-enoyl]amino]butanoyl]-4-methylpyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-oxo-4-[[(2S)-1-oxopropan-2-yl]amino]butyl] acetate
• InChI: InChI=1S/C42H73N5O9/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-36(51)45-38(32(6)49)42(55)47-27-30(4)26-35(47)40(53)46-37(29(2)3)41(54)44-34(24-25-56-33(7)50)39(52)43-31(5)28-48/h15-16,28-32,34-35,37-38,49H,8-14,17-27H2,1-7H3,(H,43,52)(H,44,54)(H,45,51)(H,46,53)/b16-15-/t30-,31+,32-,34+,35+,37+,38+/m1/s1
• InChI Key: DBROSQBUZSJJTF-DXRGBPBVSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₂H₇₃N₅O₉
• Molecular Weight: 792.10 g/mol
• Exact Mass: 791.54082892 g/mol
• Topological Polar Surface Area (TPSA): 200.00 Ų
• XlogP: 6.90
• Atomic LogP (AlogP): 4.41
• H-Bond Acceptor: 9
• H-Bond Donor: 5
• Rotatable Bonds: 29

Synonyms

• 1650566-14-5
• starbld0038537
• CHEMBL3577070

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8381	83.81%
Caco-2	-	0.8563	85.63%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.7055	70.55%
OATP2B1 inhibitior	-	0.5726	57.26%
OATP1B1 inhibitior	+	0.8303	83.03%
OATP1B3 inhibitior	+	0.9074	90.74%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.9570	95.70%
P-glycoprotein inhibitior	+	0.7445	74.45%
P-glycoprotein substrate	+	0.7929	79.29%
CYP3A4 substrate	+	0.7074	70.74%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8579	85.79%
CYP3A4 inhibition	-	0.6303	63.03%
CYP2C9 inhibition	-	0.8980	89.80%
CYP2C19 inhibition	-	0.8441	84.41%
CYP2D6 inhibition	-	0.9099	90.99%
CYP1A2 inhibition	-	0.9096	90.96%
CYP2C8 inhibition	+	0.5167	51.67%
CYP inhibitory promiscuity	-	0.9032	90.32%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8200	82.00%
Carcinogenicity (trinary)	Non-required	0.5897	58.97%
Eye corrosion	-	0.9861	98.61%
Eye irritation	-	0.9065	90.65%
Skin irritation	-	0.8007	80.07%
Skin corrosion	-	0.9203	92.03%
Ames mutagenesis	-	0.7900	79.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4393	43.93%
Micronuclear	+	0.7000	70.00%
Hepatotoxicity	-	0.5500	55.00%
skin sensitisation	-	0.8967	89.67%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	+	0.7457	74.57%
Acute Oral Toxicity (c)	III	0.6584	65.84%
Estrogen receptor binding	+	0.8499	84.99%
Androgen receptor binding	+	0.6351	63.51%
Thyroid receptor binding	+	0.5197	51.97%
Glucocorticoid receptor binding	+	0.6455	64.55%
Aromatase binding	+	0.6403	64.03%
PPAR gamma	+	0.7488	74.88%
Honey bee toxicity	-	0.7903	79.03%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.6478	64.78%
Fish aquatic toxicity	+	0.9136	91.36%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.61%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	99.18%	99.17%
CHEMBL299	P17252	Protein kinase C alpha	98.18%	98.03%
CHEMBL4588	P22894	Matrix metalloproteinase 8	97.88%	94.66%
CHEMBL221	P23219	Cyclooxygenase-1	97.75%	90.17%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	97.61%	95.71%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.31%	96.09%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	97.01%	97.21%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	96.90%	98.33%
CHEMBL3359	P21462	Formyl peptide receptor 1	95.35%	93.56%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	95.24%	95.17%
CHEMBL3776	Q14790	Caspase-8	95.19%	97.06%
CHEMBL3837	P07711	Cathepsin L	95.04%	96.61%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	94.00%	91.81%
CHEMBL4801	P29466	Caspase-1	93.75%	96.85%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	93.35%	97.29%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	93.23%	96.47%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	93.05%	96.00%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	92.99%	92.86%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	92.92%	95.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.88%	94.45%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	92.77%	95.58%
CHEMBL2413	P32246	C-C chemokine receptor type 1	92.73%	89.50%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.67%	97.25%
CHEMBL2514	O95665	Neurotensin receptor 2	92.38%	100.00%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	92.26%	93.10%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.63%	91.11%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	90.81%	92.08%
CHEMBL4072	P07858	Cathepsin B	90.79%	93.67%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	90.72%	93.00%
CHEMBL1801	P00747	Plasminogen	90.47%	92.44%
CHEMBL4227	P25090	Lipoxin A4 receptor	90.03%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	89.71%	91.19%
CHEMBL1944495	P28065	Proteasome subunit beta type-9	89.52%	97.50%
CHEMBL2730	P21980	Protein-glutamine gamma-glutamyltransferase	89.34%	92.38%
CHEMBL220	P22303	Acetylcholinesterase	88.98%	94.45%
CHEMBL5103	Q969S8	Histone deacetylase 10	88.85%	90.08%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.63%	96.00%
CHEMBL4816	Q9Y243	Serine/threonine-protein kinase AKT3	88.35%	96.28%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	88.19%	96.90%
CHEMBL283	P08254	Matrix metalloproteinase 3	87.97%	97.29%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	87.90%	100.00%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	86.56%	97.64%
CHEMBL3891	P07384	Calpain 1	86.40%	93.04%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.33%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.93%	97.09%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.72%	97.14%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	85.55%	94.33%
CHEMBL1914	P06276	Butyrylcholinesterase	84.87%	95.00%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	84.62%	97.50%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	84.38%	96.77%
CHEMBL321	P14780	Matrix metalloproteinase 9	84.29%	92.12%
CHEMBL5255	O00206	Toll-like receptor 4	84.15%	92.50%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	84.01%	96.25%
CHEMBL4662	P28074	Proteasome Macropain subunit MB1	84.00%	93.85%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.86%	90.71%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	83.75%	100.00%
CHEMBL2007625	O75874	Isocitrate dehydrogenase [NADP] cytoplasmic	82.88%	99.00%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	82.84%	91.24%
CHEMBL236	P41143	Delta opioid receptor	82.71%	99.35%
CHEMBL4361	Q07820	Induced myeloid leukemia cell differentiation protein Mcl-1	82.71%	95.52%
CHEMBL3045	P05771	Protein kinase C beta	82.64%	97.63%
CHEMBL5028	O14672	ADAM10	82.34%	97.50%
CHEMBL325	Q13547	Histone deacetylase 1	82.33%	95.92%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.06%	95.50%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	81.71%	82.38%
CHEMBL3437	Q16853	Amine oxidase, copper containing	81.42%	94.00%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	80.57%	95.36%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.35%	99.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 122177446
• LOTUS: LTS0274704
• wikiData: Q77572139