Destruxin A2

Details

• Internal ID: a704e739-226b-41ea-bc6a-efc2b9086e3a
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
• IUPAC Name: (3R,10S,13S,16S,19S)-16-ethyl-10,11,14-trimethyl-13-propan-2-yl-3-prop-2-enyl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone
• InChI: InChI=1S/C27H43N5O7/c1-8-11-20-26(37)32-15-10-12-19(32)24(35)29-18(9-2)25(36)31(7)22(16(3)4)27(38)30(6)17(5)23(34)28-14-13-21(33)39-20/h8,16-20,22H,1,9-15H2,2-7H3,(H,28,34)(H,29,35)/t17-,18-,19-,20+,22-/m0/s1
• InChI Key: UAXBLLCOBBHQCF-UERWRGBPSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₄₃N₅O₇
• Molecular Weight: 549.70 g/mol
• Exact Mass: 549.31624873 g/mol
• Topological Polar Surface Area (TPSA): 145.00 Ų
• XlogP: 1.50
• Atomic LogP (AlogP): 0.21
• H-Bond Acceptor: 7
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6496	64.96%
Caco-2	-	0.7820	78.20%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Lysosomes	0.5395	53.95%
OATP2B1 inhibitior	-	0.7123	71.23%
OATP1B1 inhibitior	+	0.8137	81.37%
OATP1B3 inhibitior	+	0.9174	91.74%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.7352	73.52%
P-glycoprotein inhibitior	+	0.6501	65.01%
P-glycoprotein substrate	+	0.7534	75.34%
CYP3A4 substrate	+	0.6539	65.39%
CYP2C9 substrate	-	0.6043	60.43%
CYP2D6 substrate	-	0.8523	85.23%
CYP3A4 inhibition	-	0.8216	82.16%
CYP2C9 inhibition	-	0.8443	84.43%
CYP2C19 inhibition	-	0.8367	83.67%
CYP2D6 inhibition	-	0.9267	92.67%
CYP1A2 inhibition	-	0.8970	89.70%
CYP2C8 inhibition	-	0.6223	62.23%
CYP inhibitory promiscuity	-	0.9688	96.88%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8200	82.00%
Carcinogenicity (trinary)	Non-required	0.5325	53.25%
Eye corrosion	-	0.9859	98.59%
Eye irritation	-	0.9290	92.90%
Skin irritation	-	0.7847	78.47%
Skin corrosion	-	0.9116	91.16%
Ames mutagenesis	-	0.6070	60.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.4524	45.24%
Micronuclear	+	0.7000	70.00%
Hepatotoxicity	+	0.6605	66.05%
skin sensitisation	-	0.8787	87.87%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	-	0.6578	65.78%
Acute Oral Toxicity (c)	III	0.6306	63.06%
Estrogen receptor binding	+	0.6727	67.27%
Androgen receptor binding	+	0.5632	56.32%
Thyroid receptor binding	+	0.5480	54.80%
Glucocorticoid receptor binding	+	0.5942	59.42%
Aromatase binding	+	0.5904	59.04%
PPAR gamma	+	0.6440	64.40%
Honey bee toxicity	-	0.7932	79.32%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.6800	68.00%
Fish aquatic toxicity	-	0.3968	39.68%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	99.30%	97.25%
CHEMBL2581	P07339	Cathepsin D	98.40%	98.95%
CHEMBL333	P08253	Matrix metalloproteinase-2	98.21%	96.31%
CHEMBL4588	P22894	Matrix metalloproteinase 8	96.80%	94.66%
CHEMBL5103	Q969S8	Histone deacetylase 10	96.33%	90.08%
CHEMBL1902	P62942	FK506-binding protein 1A	95.47%	97.05%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.79%	96.09%
CHEMBL3524	P56524	Histone deacetylase 4	94.15%	92.97%
CHEMBL325	Q13547	Histone deacetylase 1	92.63%	95.92%
CHEMBL321	P14780	Matrix metalloproteinase 9	92.36%	92.12%
CHEMBL228	P31645	Serotonin transporter	91.96%	95.51%
CHEMBL255	P29275	Adenosine A2b receptor	91.93%	98.59%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	91.79%	82.38%
CHEMBL1937	Q92769	Histone deacetylase 2	91.11%	94.75%
CHEMBL332	P03956	Matrix metalloproteinase-1	90.96%	94.50%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.00%	97.09%
CHEMBL217	P14416	Dopamine D2 receptor	89.92%	95.62%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.23%	95.89%
CHEMBL5203	P33316	dUTP pyrophosphatase	89.04%	99.18%
CHEMBL226	P30542	Adenosine A1 receptor	88.86%	95.93%
CHEMBL2189110	Q15910	Histone-lysine N-methyltransferase EZH2	88.36%	97.50%
CHEMBL4616	Q92847	Ghrelin receptor	87.33%	92.00%
CHEMBL1949	P62937	Cyclophilin A	87.32%	98.57%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.05%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.97%	95.56%
CHEMBL3310	Q96DB2	Histone deacetylase 11	86.72%	88.56%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	86.32%	91.03%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	84.18%	93.40%
CHEMBL299	P17252	Protein kinase C alpha	84.09%	98.03%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	83.72%	96.47%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.43%	94.45%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	83.21%	90.24%
CHEMBL3691	Q13822	Autotaxin	83.13%	96.39%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	83.00%	97.64%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.87%	100.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.74%	90.71%
CHEMBL4835	P00338	L-lactate dehydrogenase A chain	82.44%	95.34%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.88%	93.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.68%	99.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 44575686
• LOTUS: LTS0115966
• wikiData: Q105269118