Taxlllaid G

Details

• Internal ID: 60749fe6-a62d-4cdc-b282-8d5a5b17a5c0
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
• IUPAC Name: N-[(2S,3R)-3-hydroxy-1-[[(2S)-1-[[(2S)-4-methyl-1-[[(2R)-4-methyl-1-[[(2R)-4-methyl-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxobutan-2-yl]amino]pentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]-5-methylhexanamide
• InChI: InChI=1S/C42H77N7O9/c1-22(2)16-15-17-35(52)49-36(30(14)51)42(58)44-28(12)37(53)45-32(19-24(5)6)39(55)47-34(21-26(9)10)41(57)48-33(20-25(7)8)40(56)46-31(18-23(3)4)38(54)43-27(11)29(13)50/h22-28,30-34,36,51H,15-21H2,1-14H3,(H,43,54)(H,44,58)(H,45,53)(H,46,56)(H,47,55)(H,48,57)(H,49,52)/t27-,28-,30+,31-,32-,33+,34+,36-/m0/s1
• InChI Key: VJACUTBSBFHIFG-TXLLCPJSSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₂H₇₇N₇O₉
• Molecular Weight: 824.10 g/mol
• Exact Mass: 823.57827706 g/mol
• Topological Polar Surface Area (TPSA): 241.00 Ų
• XlogP: 5.00
• Atomic LogP (AlogP): 2.40
• H-Bond Acceptor: 9
• H-Bond Donor: 8
• Rotatable Bonds: 27

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6372	63.72%
Caco-2	-	0.8570	85.70%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.6738	67.38%
OATP2B1 inhibitior	-	0.7142	71.42%
OATP1B1 inhibitior	+	0.9403	94.03%
OATP1B3 inhibitior	+	0.9331	93.31%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8822	88.22%
BSEP inhibitior	+	0.6494	64.94%
P-glycoprotein inhibitior	+	0.7257	72.57%
P-glycoprotein substrate	+	0.8156	81.56%
CYP3A4 substrate	+	0.5774	57.74%
CYP2C9 substrate	-	0.5918	59.18%
CYP2D6 substrate	-	0.8305	83.05%
CYP3A4 inhibition	-	0.7856	78.56%
CYP2C9 inhibition	-	0.8626	86.26%
CYP2C19 inhibition	-	0.8857	88.57%
CYP2D6 inhibition	-	0.9258	92.58%
CYP1A2 inhibition	-	0.9035	90.35%
CYP2C8 inhibition	-	0.9238	92.38%
CYP inhibitory promiscuity	-	0.9311	93.11%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.7044	70.44%
Eye corrosion	-	0.9759	97.59%
Eye irritation	-	0.9031	90.31%
Skin irritation	-	0.8374	83.74%
Skin corrosion	-	0.9440	94.40%
Ames mutagenesis	-	0.8700	87.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4322	43.22%
Micronuclear	+	0.5600	56.00%
Hepatotoxicity	-	0.5750	57.50%
skin sensitisation	-	0.9264	92.64%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	-	0.6362	63.62%
Mitochondrial toxicity	-	0.6375	63.75%
Nephrotoxicity	+	0.7559	75.59%
Acute Oral Toxicity (c)	III	0.7069	70.69%
Estrogen receptor binding	+	0.7678	76.78%
Androgen receptor binding	+	0.5291	52.91%
Thyroid receptor binding	+	0.5303	53.03%
Glucocorticoid receptor binding	+	0.6263	62.63%
Aromatase binding	+	0.6623	66.23%
PPAR gamma	+	0.6480	64.80%
Honey bee toxicity	-	0.8938	89.38%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.8000	80.00%
Fish aquatic toxicity	-	0.7536	75.36%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.31%	98.95%
CHEMBL3837	P07711	Cathepsin L	99.05%	96.61%
CHEMBL2094135	Q96BI3	Gamma-secretase	96.84%	98.05%
CHEMBL3359	P21462	Formyl peptide receptor 1	96.16%	93.56%
CHEMBL230	P35354	Cyclooxygenase-2	94.94%	89.63%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.41%	99.17%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	94.26%	100.00%
CHEMBL221	P23219	Cyclooxygenase-1	92.33%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.55%	96.09%
CHEMBL3308	P55212	Caspase-6	90.60%	97.56%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	90.50%	98.33%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	90.21%	97.21%
CHEMBL3776	Q14790	Caspase-8	89.99%	97.06%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	89.78%	96.00%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	88.58%	97.23%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	88.55%	93.10%
CHEMBL2514	O95665	Neurotensin receptor 2	88.54%	100.00%
CHEMBL236	P41143	Delta opioid receptor	88.50%	99.35%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	88.25%	96.47%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.24%	90.71%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	86.99%	95.71%
CHEMBL4040	P28482	MAP kinase ERK2	85.92%	83.82%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	85.88%	92.29%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	85.72%	96.90%
CHEMBL3176	O43603	Galanin receptor 2	85.25%	98.89%
CHEMBL237	P41145	Kappa opioid receptor	84.22%	98.10%
CHEMBL4227	P25090	Lipoxin A4 receptor	84.17%	100.00%
CHEMBL3018	Q9Y5Y6	Matriptase	83.40%	98.33%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	82.61%	98.94%
CHEMBL2413	P32246	C-C chemokine receptor type 1	82.56%	89.50%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.35%	95.89%
CHEMBL283	P08254	Matrix metalloproteinase 3	82.34%	97.29%
CHEMBL340	P08684	Cytochrome P450 3A4	82.04%	91.19%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.00%	91.11%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	81.75%	97.29%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.59%	94.33%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	80.34%	85.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139588429
• LOTUS: LTS0225137
• wikiData: Q105137006