[D-Asp3]MC-VA

Details

• Internal ID: 5a85b8d8-8b0d-489c-af2b-df9898ae381a
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Hybrid peptides
• IUPAC Name: (5R,8S,11R,15S,18S,19S,22R)-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,15,19-tetramethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-8-propan-2-yl-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid
• InChI: InChI=1S/C44H63N7O12/c1-23(2)37-42(58)49-33(44(61)62)22-35(52)45-27(6)39(55)47-31(17-16-24(3)20-25(4)34(63-10)21-30-14-12-11-13-15-30)26(5)38(54)48-32(43(59)60)18-19-36(53)51(9)29(8)41(57)46-28(7)40(56)50-37/h11-17,20,23,25-28,31-34,37H,8,18-19,21-22H2,1-7,9-10H3,(H,45,52)(H,46,57)(H,47,55)(H,48,54)(H,49,58)(H,50,56)(H,59,60)(H,61,62)/b17-16+,24-20+/t25-,26-,27-,28+,31-,32+,33+,34-,37-/m0/s1
• InChI Key: RBZCKDFHDZZPOQ-FTJZKGJUSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₄H₆₃N₇O₁₂
• Molecular Weight: 882.00 g/mol
• Exact Mass: 881.45347047 g/mol
• Topological Polar Surface Area (TPSA): 279.00 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 0.95
• H-Bond Acceptor: 10
• H-Bond Donor: 8
• Rotatable Bonds: 10

Synonyms

• [D-Asp3]MC-VA
• DTXSID301319475

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.6065	60.65%
Caco-2	-	0.8660	86.60%
Blood Brain Barrier	-	0.8750	87.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.7483	74.83%
OATP2B1 inhibitior	+	0.5638	56.38%
OATP1B1 inhibitior	+	0.8298	82.98%
OATP1B3 inhibitior	+	0.9023	90.23%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8890	88.90%
BSEP inhibitior	+	0.9026	90.26%
P-glycoprotein inhibitior	+	0.7482	74.82%
P-glycoprotein substrate	+	0.8173	81.73%
CYP3A4 substrate	+	0.7202	72.02%
CYP2C9 substrate	+	0.5710	57.10%
CYP2D6 substrate	-	0.8767	87.67%
CYP3A4 inhibition	+	0.5278	52.78%
CYP2C9 inhibition	-	0.7521	75.21%
CYP2C19 inhibition	-	0.7510	75.10%
CYP2D6 inhibition	-	0.8997	89.97%
CYP1A2 inhibition	-	0.8104	81.04%
CYP2C8 inhibition	+	0.6848	68.48%
CYP inhibitory promiscuity	-	0.7892	78.92%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Non-required	0.6210	62.10%
Eye corrosion	-	0.9863	98.63%
Eye irritation	-	0.9061	90.61%
Skin irritation	-	0.7719	77.19%
Skin corrosion	-	0.9243	92.43%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7238	72.38%
Micronuclear	+	0.7700	77.00%
Hepatotoxicity	+	0.5566	55.66%
skin sensitisation	-	0.8558	85.58%
Respiratory toxicity	+	0.8111	81.11%
Reproductive toxicity	+	0.8667	86.67%
Mitochondrial toxicity	+	0.8500	85.00%
Nephrotoxicity	-	0.8756	87.56%
Acute Oral Toxicity (c)	III	0.5194	51.94%
Estrogen receptor binding	+	0.8020	80.20%
Androgen receptor binding	+	0.7247	72.47%
Thyroid receptor binding	+	0.5996	59.96%
Glucocorticoid receptor binding	+	0.6510	65.10%
Aromatase binding	+	0.6074	60.74%
PPAR gamma	+	0.7687	76.87%
Honey bee toxicity	-	0.6902	69.02%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	+	0.8250	82.50%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.83%	98.95%
CHEMBL4040	P28482	MAP kinase ERK2	99.06%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.70%	96.09%
CHEMBL4072	P07858	Cathepsin B	97.03%	93.67%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	95.79%	91.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.70%	95.56%
CHEMBL5103	Q969S8	Histone deacetylase 10	94.75%	90.08%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.36%	86.33%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	90.76%	97.64%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.01%	85.14%
CHEMBL3837	P07711	Cathepsin L	88.57%	96.61%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.28%	95.89%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.05%	99.17%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.54%	95.89%
CHEMBL1937	Q92769	Histone deacetylase 2	85.36%	94.75%
CHEMBL3310	Q96DB2	Histone deacetylase 11	83.80%	88.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.79%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.50%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.31%	94.45%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.13%	90.71%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.86%	93.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.83%	95.50%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.68%	97.14%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146684714
• LOTUS: LTS0130909
• wikiData: Q104246551