Virginiafactin A

Details

• Internal ID: 10cafdcf-5a3c-4b95-8063-39dd92b0c784
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
• IUPAC Name: (2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(3R)-3-hydroxydecanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
• InChI: InChI=1S/C53H97N9O13/c1-14-15-16-17-18-19-35(64)27-44(66)55-37(22-29(2)3)47(68)58-38(23-30(4)5)48(69)56-36(20-21-43(54)65)46(67)57-39(24-31(6)7)50(71)61-42(28-63)51(72)62-45(34(12)13)52(73)59-40(25-32(8)9)49(70)60-41(53(74)75)26-33(10)11/h29-42,45,63-64H,14-28H2,1-13H3,(H2,54,65)(H,55,66)(H,56,69)(H,57,67)(H,58,68)(H,59,73)(H,60,70)(H,61,71)(H,62,72)(H,74,75)/t35-,36-,37+,38+,39+,40-,41+,42-,45+/m1/s1
• InChI Key: BSSWFLXSPXRCKV-LSCJSURTSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₃H₉₇N₉O₁₃
• Molecular Weight: 1068.40 g/mol
• Exact Mass: 1067.72058418 g/mol
• Topological Polar Surface Area (TPSA): 354.00 Ų
• XlogP: 5.90
• Atomic LogP (AlogP): 2.21
• H-Bond Acceptor: 12
• H-Bond Donor: 12
• Rotatable Bonds: 39

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8017	80.17%
Caco-2	-	0.8605	86.05%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.8286	82.86%
Subcellular localzation	Mitochondria	0.6818	68.18%
OATP2B1 inhibitior	-	0.8625	86.25%
OATP1B1 inhibitior	+	0.8854	88.54%
OATP1B3 inhibitior	+	0.9148	91.48%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.9437	94.37%
P-glycoprotein inhibitior	+	0.7398	73.98%
P-glycoprotein substrate	+	0.7611	76.11%
CYP3A4 substrate	+	0.6175	61.75%
CYP2C9 substrate	+	0.6139	61.39%
CYP2D6 substrate	-	0.8601	86.01%
CYP3A4 inhibition	-	0.6710	67.10%
CYP2C9 inhibition	-	0.8519	85.19%
CYP2C19 inhibition	-	0.8613	86.13%
CYP2D6 inhibition	-	0.8279	82.79%
CYP1A2 inhibition	-	0.8642	86.42%
CYP2C8 inhibition	-	0.6923	69.23%
CYP inhibitory promiscuity	-	0.9453	94.53%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Non-required	0.6619	66.19%
Eye corrosion	-	0.9814	98.14%
Eye irritation	-	0.8970	89.70%
Skin irritation	-	0.8763	87.63%
Skin corrosion	-	0.9671	96.71%
Ames mutagenesis	-	0.8300	83.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3767	37.67%
Micronuclear	+	0.5700	57.00%
Hepatotoxicity	+	0.5309	53.09%
skin sensitisation	-	0.9053	90.53%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	-	0.6275	62.75%
Mitochondrial toxicity	-	0.6000	60.00%
Nephrotoxicity	+	0.4562	45.62%
Acute Oral Toxicity (c)	III	0.7616	76.16%
Estrogen receptor binding	+	0.7731	77.31%
Androgen receptor binding	+	0.6250	62.50%
Thyroid receptor binding	-	0.5098	50.98%
Glucocorticoid receptor binding	+	0.5869	58.69%
Aromatase binding	+	0.6783	67.83%
PPAR gamma	+	0.7633	76.33%
Honey bee toxicity	-	0.9197	91.97%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5252	52.52%
Fish aquatic toxicity	+	0.6455	64.55%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.65%	98.95%
CHEMBL3359	P21462	Formyl peptide receptor 1	98.49%	93.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	98.16%	99.17%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	97.06%	97.29%
CHEMBL3837	P07711	Cathepsin L	96.94%	96.61%
CHEMBL221	P23219	Cyclooxygenase-1	95.71%	90.17%
CHEMBL3776	Q14790	Caspase-8	95.30%	97.06%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	95.16%	100.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.94%	96.09%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	94.88%	98.94%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	94.31%	92.08%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	93.83%	96.47%
CHEMBL4801	P29466	Caspase-1	93.70%	96.85%
CHEMBL236	P41143	Delta opioid receptor	93.66%	99.35%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	92.50%	97.23%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.60%	91.11%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	91.44%	96.00%
CHEMBL2514	O95665	Neurotensin receptor 2	91.17%	100.00%
CHEMBL3024	P53350	Serine/threonine-protein kinase PLK1	91.12%	97.43%
CHEMBL3468	P55210	Caspase-7	91.01%	95.68%
CHEMBL4040	P28482	MAP kinase ERK2	90.89%	83.82%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	90.69%	93.00%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	90.58%	91.81%
CHEMBL2094135	Q96BI3	Gamma-secretase	90.40%	98.05%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	90.18%	90.71%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	90.17%	92.86%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	89.39%	96.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	89.07%	100.00%
CHEMBL3176	O43603	Galanin receptor 2	88.82%	98.89%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	88.18%	98.33%
CHEMBL230	P35354	Cyclooxygenase-2	87.87%	89.63%
CHEMBL299	P17252	Protein kinase C alpha	87.37%	98.03%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	87.07%	92.29%
CHEMBL2208	P49137	MAP kinase-activated protein kinase 2	86.76%	95.20%
CHEMBL2413	P32246	C-C chemokine receptor type 1	86.72%	89.50%
CHEMBL2885	P07451	Carbonic anhydrase III	86.36%	87.45%
CHEMBL1944495	P28065	Proteasome subunit beta type-9	86.20%	97.50%
CHEMBL2334	P42574	Caspase-3	85.62%	98.25%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	84.85%	94.80%
CHEMBL1255126	O15151	Protein Mdm4	84.59%	90.20%
CHEMBL259	P32245	Melanocortin receptor 4	83.45%	95.38%
CHEMBL237	P41145	Kappa opioid receptor	82.97%	98.10%
CHEMBL4662	P28074	Proteasome Macropain subunit MB1	82.77%	93.85%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.72%	94.45%
CHEMBL220	P22303	Acetylcholinesterase	82.08%	94.45%
CHEMBL340	P08684	Cytochrome P450 3A4	82.06%	91.19%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	82.00%	95.17%
CHEMBL3018	Q9Y5Y6	Matriptase	81.33%	98.33%
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	81.32%	90.24%
CHEMBL3308	P55212	Caspase-6	81.24%	97.56%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.23%	96.90%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.93%	100.00%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	80.60%	95.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146684684
• LOTUS: LTS0114623
• wikiData: Q104945412