Destruxin C2

Details

• Internal ID: 369dc1b6-295c-40b5-8e94-feaf6fa55711
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
• IUPAC Name: 3-(3-hydroxy-2-methylpropyl)-10,11,14-trimethyl-13,16-di(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/C29H49N5O8/c1-16(2)23-28(40)33(8)24(17(3)4)29(41)32(7)19(6)25(37)30-12-11-22(36)42-21(14-18(5)15-35)27(39)34-13-9-10-20(34)26(38)31-23/h16-21,23-24,35H,9-15H2,1-8H3,(H,30,37)(H,31,38)
• InChI Key: BMFFTIQOTAYCMR-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₄₉N₅O₈
• Molecular Weight: 595.70 g/mol
• Exact Mass: 595.35811354 g/mol
• Topological Polar Surface Area (TPSA): 166.00 Ų
• XlogP: 1.30
• Atomic LogP (AlogP): -0.10
• H-Bond Acceptor: 8
• H-Bond Donor: 3
• Rotatable Bonds: 5

Synonyms

• Destruxin C2
• Destruxin C, 2-L-valine-
• DTXSID501000438
• beta-Alanine, 2,5-dihydroxy-4-methylpentanoyl-L-prolyl-L-valyl-N-methyl-L-valyl-N-methyl-L-alanyl-, (6->1)-lactone 5
• 1,10-Dihydroxy-16-(3-hydroxy-2-methylpropyl)-5,8,9-trimethyl-3,6-di(propan-2-yl)-5,6,8,9,12,13,19,20,21,21a-decahydropyrrolo[1,2-d][1,4,7,10,13,16]oxapentaazacyclononadecine-4,7,14,17(3H,16H)-tetrone
• 3-(3-Hydroxy-2-methyl-propyl)-10,11,14-trimethyl-13,16-dipropan-2-yl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5811	58.11%
Caco-2	-	0.7939	79.39%
Blood Brain Barrier	-	0.8000	80.00%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Lysosomes	0.5810	58.10%
OATP2B1 inhibitior	-	0.7117	71.17%
OATP1B1 inhibitior	+	0.8508	85.08%
OATP1B3 inhibitior	+	0.9241	92.41%
MATE1 inhibitior	-	0.9212	92.12%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.5911	59.11%
P-glycoprotein inhibitior	+	0.6474	64.74%
P-glycoprotein substrate	+	0.7659	76.59%
CYP3A4 substrate	+	0.6468	64.68%
CYP2C9 substrate	-	0.5906	59.06%
CYP2D6 substrate	-	0.8465	84.65%
CYP3A4 inhibition	-	0.9330	93.30%
CYP2C9 inhibition	-	0.8919	89.19%
CYP2C19 inhibition	-	0.8862	88.62%
CYP2D6 inhibition	-	0.9452	94.52%
CYP1A2 inhibition	-	0.9653	96.53%
CYP2C8 inhibition	-	0.6830	68.30%
CYP inhibitory promiscuity	-	0.9860	98.60%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8400	84.00%
Carcinogenicity (trinary)	Non-required	0.5689	56.89%
Eye corrosion	-	0.9872	98.72%
Eye irritation	-	0.9295	92.95%
Skin irritation	-	0.7943	79.43%
Skin corrosion	-	0.9182	91.82%
Ames mutagenesis	-	0.6070	60.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.6139	61.39%
Micronuclear	+	0.6900	69.00%
Hepatotoxicity	-	0.5322	53.22%
skin sensitisation	-	0.8942	89.42%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	-	0.7802	78.02%
Acute Oral Toxicity (c)	III	0.6212	62.12%
Estrogen receptor binding	+	0.7183	71.83%
Androgen receptor binding	+	0.5736	57.36%
Thyroid receptor binding	+	0.5641	56.41%
Glucocorticoid receptor binding	+	0.6346	63.46%
Aromatase binding	+	0.6194	61.94%
PPAR gamma	+	0.6102	61.02%
Honey bee toxicity	-	0.8795	87.95%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.7000	70.00%
Fish aquatic toxicity	-	0.7675	76.75%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.08%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.57%	97.25%
CHEMBL5103	Q969S8	Histone deacetylase 10	97.07%	90.08%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.93%	96.09%
CHEMBL4588	P22894	Matrix metalloproteinase 8	95.84%	94.66%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.84%	97.09%
CHEMBL3524	P56524	Histone deacetylase 4	91.88%	92.97%
CHEMBL333	P08253	Matrix metalloproteinase-2	91.55%	96.31%
CHEMBL332	P03956	Matrix metalloproteinase-1	89.88%	94.50%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.57%	85.14%
CHEMBL1902	P62942	FK506-binding protein 1A	89.05%	97.05%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.66%	95.89%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.37%	90.71%
CHEMBL3310	Q96DB2	Histone deacetylase 11	87.25%	88.56%
CHEMBL217	P14416	Dopamine D2 receptor	86.79%	95.62%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.30%	95.56%
CHEMBL3837	P07711	Cathepsin L	86.11%	96.61%
CHEMBL226	P30542	Adenosine A1 receptor	84.65%	95.93%
CHEMBL1937	Q92769	Histone deacetylase 2	84.57%	94.75%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.47%	89.00%
CHEMBL2189110	Q15910	Histone-lysine N-methyltransferase EZH2	84.29%	97.50%
CHEMBL255	P29275	Adenosine A2b receptor	84.10%	98.59%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	83.86%	82.38%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	83.29%	95.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.20%	93.00%
CHEMBL4616	Q92847	Ghrelin receptor	83.12%	92.00%
CHEMBL1949	P62937	Cyclophilin A	83.06%	98.57%
CHEMBL5203	P33316	dUTP pyrophosphatase	82.69%	99.18%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.33%	100.00%
CHEMBL4072	P07858	Cathepsin B	81.87%	93.67%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	81.34%	90.24%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	81.25%	91.03%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.10%	99.23%
CHEMBL2996	Q05655	Protein kinase C delta	80.89%	97.79%
CHEMBL3691	Q13822	Autotaxin	80.66%	96.39%
CHEMBL228	P31645	Serotonin transporter	80.33%	95.51%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 157513
• LOTUS: LTS0176699
• wikiData: Q82994032