Destruxin C

Details

• Internal ID: 849e4b22-7697-4558-b726-d4cbab490244
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
• IUPAC Name: (3R,10S,13S,16S,19S)-16-[(2S)-butan-2-yl]-3-(3-hydroxy-2-methylpropyl)-10,11,14-trimethyl-13-propan-2-yl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone
• InChI: InChI=1S/C30H51N5O8/c1-9-19(5)24-29(41)34(8)25(17(2)3)30(42)33(7)20(6)26(38)31-13-12-23(37)43-22(15-18(4)16-36)28(40)35-14-10-11-21(35)27(39)32-24/h17-22,24-25,36H,9-16H2,1-8H3,(H,31,38)(H,32,39)/t18?,19-,20-,21-,22+,24-,25-/m0/s1
• InChI Key: AWWUJFLMKZWRNF-XASMCZEVSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₅₁N₅O₈
• Molecular Weight: 609.80 g/mol
• Exact Mass: 609.37376360 g/mol
• Topological Polar Surface Area (TPSA): 166.00 Ų
• XlogP: 1.60
• Atomic LogP (AlogP): 0.29
• H-Bond Acceptor: 8
• H-Bond Donor: 3
• Rotatable Bonds: 6

Synonyms

• UNII-75TFW7K9WC
• 75TFW7K9WC
• beta-Alanine, N-(N-(N-(N-(1-(2,5-dihydroxy-4-methyl-1-oxopentyl)-L-prolyl)-L-isoleucyl)-N-methyl-L-valyl)-N-methyl-L-alanyl)-, Q-lactone
• Q27266407
• CYCLO(N-METHYL-L-ALANYL-.BETA.-ALANYL-(4.XI.)-3,4-DIDEOXY-4-METHYL-D-GLYCERO-PENTONOYL-L-PROLYL-L-ISOLEUCYL-N-METHYL-L-VALYL)

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.5914	59.14%
Caco-2	-	0.7990	79.90%
Blood Brain Barrier	-	0.8000	80.00%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Lysosomes	0.6153	61.53%
OATP2B1 inhibitior	-	0.5729	57.29%
OATP1B1 inhibitior	+	0.8467	84.67%
OATP1B3 inhibitior	+	0.9202	92.02%
MATE1 inhibitior	-	0.9212	92.12%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.4631	46.31%
P-glycoprotein inhibitior	+	0.6593	65.93%
P-glycoprotein substrate	+	0.7768	77.68%
CYP3A4 substrate	+	0.6504	65.04%
CYP2C9 substrate	-	0.5906	59.06%
CYP2D6 substrate	-	0.8465	84.65%
CYP3A4 inhibition	-	0.9052	90.52%
CYP2C9 inhibition	-	0.8848	88.48%
CYP2C19 inhibition	-	0.8835	88.35%
CYP2D6 inhibition	-	0.9310	93.10%
CYP1A2 inhibition	-	0.9553	95.53%
CYP2C8 inhibition	-	0.6313	63.13%
CYP inhibitory promiscuity	-	0.9848	98.48%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7900	79.00%
Carcinogenicity (trinary)	Non-required	0.5730	57.30%
Eye corrosion	-	0.9873	98.73%
Eye irritation	-	0.9237	92.37%
Skin irritation	-	0.7995	79.95%
Skin corrosion	-	0.9161	91.61%
Ames mutagenesis	-	0.6170	61.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.6219	62.19%
Micronuclear	+	0.7000	70.00%
Hepatotoxicity	-	0.5322	53.22%
skin sensitisation	-	0.8920	89.20%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	-	0.6829	68.29%
Acute Oral Toxicity (c)	III	0.6208	62.08%
Estrogen receptor binding	+	0.7041	70.41%
Androgen receptor binding	+	0.5837	58.37%
Thyroid receptor binding	+	0.5592	55.92%
Glucocorticoid receptor binding	+	0.6342	63.42%
Aromatase binding	+	0.6268	62.68%
PPAR gamma	+	0.6025	60.25%
Honey bee toxicity	-	0.8556	85.56%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.7000	70.00%
Fish aquatic toxicity	-	0.6914	69.14%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.42%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.25%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.16%	96.09%
CHEMBL5103	Q969S8	Histone deacetylase 10	96.73%	90.08%
CHEMBL4588	P22894	Matrix metalloproteinase 8	96.31%	94.66%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.88%	97.09%
CHEMBL333	P08253	Matrix metalloproteinase-2	93.70%	96.31%
CHEMBL1902	P62942	FK506-binding protein 1A	90.78%	97.05%
CHEMBL332	P03956	Matrix metalloproteinase-1	90.76%	94.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.43%	95.89%
CHEMBL3524	P56524	Histone deacetylase 4	88.71%	92.97%
CHEMBL255	P29275	Adenosine A2b receptor	88.58%	98.59%
CHEMBL2189110	Q15910	Histone-lysine N-methyltransferase EZH2	88.34%	97.50%
CHEMBL1937	Q92769	Histone deacetylase 2	87.88%	94.75%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.76%	90.71%
CHEMBL4616	Q92847	Ghrelin receptor	86.93%	92.00%
CHEMBL226	P30542	Adenosine A1 receptor	86.91%	95.93%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	86.54%	82.38%
CHEMBL217	P14416	Dopamine D2 receptor	86.45%	95.62%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.45%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.12%	89.00%
CHEMBL3837	P07711	Cathepsin L	84.91%	96.61%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	84.78%	97.47%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	84.21%	93.00%
CHEMBL3310	Q96DB2	Histone deacetylase 11	84.12%	88.56%
CHEMBL3691	Q13822	Autotaxin	83.72%	96.39%
CHEMBL2996	Q05655	Protein kinase C delta	83.54%	97.79%
CHEMBL5203	P33316	dUTP pyrophosphatase	83.01%	99.18%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	82.43%	96.47%
CHEMBL2443	P49862	Kallikrein 7	82.20%	94.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.93%	99.23%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.76%	100.00%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	81.72%	90.24%
CHEMBL299	P17252	Protein kinase C alpha	81.41%	98.03%
CHEMBL321	P14780	Matrix metalloproteinase 9	81.24%	92.12%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.12%	95.50%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	80.83%	95.00%
CHEMBL228	P31645	Serotonin transporter	80.50%	95.51%
CHEMBL4072	P07858	Cathepsin B	80.36%	93.67%
CHEMBL1949	P62937	Cyclophilin A	80.32%	98.57%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	80.12%	91.03%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101306723
• LOTUS: LTS0234546
• wikiData: Q27266407