[seco-4/5][D-Asp3]MC-HtyR

Details

• Internal ID: b7df644c-b2f5-40fb-9598-55174c23dfef
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Hybrid peptides
• IUPAC Name: (2R)-2-[[(2S,3S,4E,6E,8S,9S)-3-amino-9-methoxy-2,6,8-trimethyl-10-phenyldeca-4,6-dienoyl]amino]-5-[[3-[[(2R)-1-[[(2S)-1-[[(1R)-1-carboxy-3-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-3-oxopropyl]amino]-4-(4-hydroxyphenyl)-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxoprop-1-en-2-yl]-methylamino]-5-oxopentanoic acid
• InChI: InChI=1S/C52H74N10O14/c1-29(26-30(2)42(76-7)27-35-12-9-8-10-13-35)15-21-37(53)31(3)45(66)60-40(50(72)73)23-24-44(65)62(6)33(5)47(68)57-32(4)46(67)59-38(22-18-34-16-19-36(63)20-17-34)48(69)61-41(51(74)75)28-43(64)58-39(49(70)71)14-11-25-56-52(54)55/h8-10,12-13,15-17,19-21,26,30-32,37-42,63H,5,11,14,18,22-25,27-28,53H2,1-4,6-7H3,(H,57,68)(H,58,64)(H,59,67)(H,60,66)(H,61,69)(H,70,71)(H,72,73)(H,74,75)(H4,54,55,56)/b21-15+,29-26+/t30-,31-,32+,37-,38-,39-,40+,41+,42-/m0/s1
• InChI Key: AFXPXSUFDIMWIH-QDFQMAEMSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₂H₇₄N₁₀O₁₄
• Molecular Weight: 1063.20 g/mol
• Exact Mass: 1062.53859707 g/mol
• Topological Polar Surface Area (TPSA): 398.00 Ų
• XlogP: -0.70
• Atomic LogP (AlogP): 0.58
• H-Bond Acceptor: 13
• H-Bond Donor: 12
• Rotatable Bonds: 33

Synonyms

• [seco-4/5][D-Asp3]MC-HtyR
• DTXSID201046312

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5132	51.32%
Caco-2	-	0.8630	86.30%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Mitochondria	0.7618	76.18%
OATP2B1 inhibitior	-	0.8596	85.96%
OATP1B1 inhibitior	+	0.8202	82.02%
OATP1B3 inhibitior	+	0.9321	93.21%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.9309	93.09%
P-glycoprotein inhibitior	+	0.7435	74.35%
P-glycoprotein substrate	+	0.8410	84.10%
CYP3A4 substrate	+	0.7394	73.94%
CYP2C9 substrate	-	0.7974	79.74%
CYP2D6 substrate	-	0.8369	83.69%
CYP3A4 inhibition	-	0.7059	70.59%
CYP2C9 inhibition	-	0.7139	71.39%
CYP2C19 inhibition	-	0.6935	69.35%
CYP2D6 inhibition	-	0.8427	84.27%
CYP1A2 inhibition	-	0.7722	77.22%
CYP2C8 inhibition	+	0.7702	77.02%
CYP inhibitory promiscuity	-	0.8062	80.62%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8000	80.00%
Carcinogenicity (trinary)	Non-required	0.6133	61.33%
Eye corrosion	-	0.9823	98.23%
Eye irritation	-	0.8978	89.78%
Skin irritation	-	0.7681	76.81%
Skin corrosion	-	0.9221	92.21%
Ames mutagenesis	-	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7061	70.61%
Micronuclear	+	0.7900	79.00%
Hepatotoxicity	+	0.5013	50.13%
skin sensitisation	-	0.8373	83.73%
Respiratory toxicity	+	0.7778	77.78%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	+	0.8500	85.00%
Nephrotoxicity	+	0.5395	53.95%
Acute Oral Toxicity (c)	III	0.5085	50.85%
Estrogen receptor binding	+	0.6750	67.50%
Androgen receptor binding	+	0.7895	78.95%
Thyroid receptor binding	+	0.6842	68.42%
Glucocorticoid receptor binding	+	0.7273	72.73%
Aromatase binding	+	0.6795	67.95%
PPAR gamma	+	0.7874	78.74%
Honey bee toxicity	-	0.6210	62.10%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.9672	96.72%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	99.94%	83.82%
CHEMBL2581	P07339	Cathepsin D	99.84%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.25%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	99.23%	99.17%
CHEMBL1255126	O15151	Protein Mdm4	98.61%	90.20%
CHEMBL236	P41143	Delta opioid receptor	98.60%	99.35%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.31%	96.09%
CHEMBL3837	P07711	Cathepsin L	95.74%	96.61%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.74%	94.45%
CHEMBL5939	Q9NZ08	Endoplasmic reticulum aminopeptidase 1	95.11%	100.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	94.86%	95.50%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	94.52%	100.00%
CHEMBL233	P35372	Mu opioid receptor	93.99%	97.93%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	93.61%	95.89%
CHEMBL2514	O95665	Neurotensin receptor 2	92.55%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.22%	95.56%
CHEMBL3359	P21462	Formyl peptide receptor 1	90.48%	93.56%
CHEMBL2535	P11166	Glucose transporter	89.68%	98.75%
CHEMBL340	P08684	Cytochrome P450 3A4	89.63%	91.19%
CHEMBL3286	P00749	Urokinase-type plasminogen activator	89.09%	97.88%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	88.75%	93.10%
CHEMBL3401	O75469	Pregnane X receptor	88.45%	94.73%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.96%	96.00%
CHEMBL221	P23219	Cyclooxygenase-1	87.89%	90.17%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.96%	90.71%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	86.76%	93.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.50%	86.33%
CHEMBL249	P25103	Neurokinin 1 receptor	82.81%	99.17%
CHEMBL1921	P47901	Vasopressin V1b receptor	82.78%	92.50%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	82.67%	97.23%
CHEMBL3891	P07384	Calpain 1	82.50%	93.04%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	81.47%	96.47%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.30%	95.89%
CHEMBL3776	Q14790	Caspase-8	80.77%	97.06%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146684787
• LOTUS: LTS0211630
• wikiData: Q104911616