Viridamide B

Details

• Internal ID: 2cd399f0-b860-406d-b938-60b7ffb5ac3d
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Depsipeptides
• IUPAC Name: methyl (2S)-1-[(2S)-2-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[5-methoxydec-9-ynoyl(methyl)amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoyl]oxy-3-methylbutanoyl]pyrrolidine-2-carboxylate
• InChI: InChI=1S/C45H77N5O10/c1-16-18-19-22-32(58-14)23-20-25-34(51)48(12)38(31(11)17-2)41(53)46-35(27(3)4)40(52)47-36(28(5)6)42(54)49(13)37(29(7)8)45(57)60-39(30(9)10)43(55)50-26-21-24-33(50)44(56)59-15/h1,27-33,35-39H,17-26H2,2-15H3,(H,46,53)(H,47,52)/t31-,32?,33-,35-,36-,37-,38-,39-/m0/s1
• InChI Key: NMOVUNPLGLJIRX-ZCPVWPFNSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₅H₇₇N₅O₁₀
• Molecular Weight: 848.10 g/mol
• Exact Mass: 847.56704367 g/mol
• Topological Polar Surface Area (TPSA): 181.00 Ų
• XlogP: 6.90
• Atomic LogP (AlogP): 4.34
• H-Bond Acceptor: 10
• H-Bond Donor: 2
• Rotatable Bonds: 25

Synonyms

• DTXSID901046913

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5766	57.66%
Caco-2	-	0.8541	85.41%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.6353	63.53%
OATP2B1 inhibitior	-	0.8586	85.86%
OATP1B1 inhibitior	+	0.8458	84.58%
OATP1B3 inhibitior	+	0.9256	92.56%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.7926	79.26%
P-glycoprotein inhibitior	+	0.7505	75.05%
P-glycoprotein substrate	+	0.8015	80.15%
CYP3A4 substrate	+	0.7305	73.05%
CYP2C9 substrate	-	0.6150	61.50%
CYP2D6 substrate	-	0.8599	85.99%
CYP3A4 inhibition	-	0.5771	57.71%
CYP2C9 inhibition	-	0.7472	74.72%
CYP2C19 inhibition	-	0.6179	61.79%
CYP2D6 inhibition	-	0.9024	90.24%
CYP1A2 inhibition	-	0.8542	85.42%
CYP2C8 inhibition	+	0.5317	53.17%
CYP inhibitory promiscuity	-	0.8339	83.39%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8300	83.00%
Carcinogenicity (trinary)	Non-required	0.6542	65.42%
Eye corrosion	-	0.9844	98.44%
Eye irritation	-	0.9041	90.41%
Skin irritation	-	0.8135	81.35%
Skin corrosion	-	0.9257	92.57%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3935	39.35%
Micronuclear	+	0.5900	59.00%
Hepatotoxicity	+	0.5937	59.37%
skin sensitisation	-	0.8935	89.35%
Respiratory toxicity	+	0.7444	74.44%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	+	0.7302	73.02%
Acute Oral Toxicity (c)	III	0.6621	66.21%
Estrogen receptor binding	+	0.8152	81.52%
Androgen receptor binding	+	0.6592	65.92%
Thyroid receptor binding	+	0.5249	52.49%
Glucocorticoid receptor binding	+	0.6960	69.60%
Aromatase binding	+	0.6480	64.80%
PPAR gamma	+	0.7475	74.75%
Honey bee toxicity	-	0.7079	70.79%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	+	0.8747	87.47%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3837	P07711	Cathepsin L	99.41%	96.61%
CHEMBL2581	P07339	Cathepsin D	98.69%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.35%	96.09%
CHEMBL4072	P07858	Cathepsin B	97.45%	93.67%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	97.35%	98.33%
CHEMBL321	P14780	Matrix metalloproteinase 9	96.80%	92.12%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	96.19%	95.17%
CHEMBL4588	P22894	Matrix metalloproteinase 8	95.30%	94.66%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	94.96%	97.47%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	94.11%	98.75%
CHEMBL221	P23219	Cyclooxygenase-1	94.02%	90.17%
CHEMBL332	P03956	Matrix metalloproteinase-1	93.89%	94.50%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	93.80%	94.33%
CHEMBL2514	O95665	Neurotensin receptor 2	92.74%	100.00%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	92.72%	96.38%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	92.57%	96.47%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.14%	97.25%
CHEMBL3359	P21462	Formyl peptide receptor 1	91.86%	93.56%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	91.79%	97.86%
CHEMBL237	P41145	Kappa opioid receptor	91.76%	98.10%
CHEMBL340	P08684	Cytochrome P450 3A4	91.74%	91.19%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	91.67%	95.36%
CHEMBL4227	P25090	Lipoxin A4 receptor	91.53%	100.00%
CHEMBL283	P08254	Matrix metalloproteinase 3	91.37%	97.29%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.32%	99.17%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	90.58%	98.24%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	89.91%	97.50%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	89.36%	93.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	89.12%	96.77%
CHEMBL274	P51681	C-C chemokine receptor type 5	88.93%	98.77%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.73%	90.71%
CHEMBL5203	P33316	dUTP pyrophosphatase	88.57%	99.18%
CHEMBL4073	P09237	Matrix metalloproteinase 7	87.67%	97.56%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	87.20%	96.25%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	87.16%	95.89%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	86.63%	92.86%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	86.51%	95.71%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	86.20%	95.00%
CHEMBL3691	Q13822	Autotaxin	85.98%	96.39%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.96%	96.00%
CHEMBL3238	P23786	Carnitine palmitoyltransferase 2	85.92%	94.05%
CHEMBL5255	O00206	Toll-like receptor 4	85.39%	92.50%
CHEMBL3437	Q16853	Amine oxidase, copper containing	85.30%	94.00%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	85.27%	100.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	85.03%	100.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.90%	95.50%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	84.75%	93.03%
CHEMBL5103	Q969S8	Histone deacetylase 10	84.20%	90.08%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	83.66%	90.24%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	82.86%	82.38%
CHEMBL3776	Q14790	Caspase-8	82.83%	97.06%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.68%	97.14%
CHEMBL204	P00734	Thrombin	82.66%	96.01%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.15%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.75%	95.89%
CHEMBL2095194	P08709	Coagulation factor VII/tissue factor	81.71%	99.17%
CHEMBL333	P08253	Matrix metalloproteinase-2	81.58%	96.31%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	81.56%	93.10%
CHEMBL202	P00374	Dihydrofolate reductase	81.41%	89.92%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.28%	96.90%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.86%	94.45%
CHEMBL5028	O14672	ADAM10	80.56%	97.50%
CHEMBL4835	P00338	L-lactate dehydrogenase A chain	80.56%	95.34%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 102411412
• LOTUS: LTS0147386
• wikiData: Q75067826