Aspereline D

Details

• Internal ID: aa92d1fe-41e3-45af-9b2c-d9244fe884b6
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: (2S)-2-[[2-[(2-acetamido-2-methylpropanoyl)amino]-2-methylpropanoyl]amino]-N-[1-[[(2S)-1-[[1-[[1-[[(2S)-1-[[1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-3-methylbutanamide
• InChI: InChI=1S/C44H78N10O11/c1-23(2)28(47-35(62)41(11,12)52-36(63)42(13,14)48-26(6)56)31(58)50-39(7,8)34(61)46-29(24(3)4)32(59)51-43(15,16)37(64)53-40(9,10)33(60)45-25(5)30(57)49-44(17,18)38(65)54-21-19-20-27(54)22-55/h23-25,27-29,55H,19-22H2,1-18H3,(H,45,60)(H,46,61)(H,47,62)(H,48,56)(H,49,57)(H,50,58)(H,51,59)(H,52,63)(H,53,64)/t25-,27-,28-,29-/m0/s1
• InChI Key: ZNXWJXMRXSYRMW-AMEOFWRWSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₄H₇₈N₁₀O₁₁
• Molecular Weight: 923.20 g/mol
• Exact Mass: 922.58515334 g/mol
• Topological Polar Surface Area (TPSA): 302.00 Ų
• XlogP: 0.40
• Atomic LogP (AlogP): -0.86
• H-Bond Acceptor: 11
• H-Bond Donor: 10
• Rotatable Bonds: 21

Synonyms

• CHEMBL558561

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.4864	48.64%
Caco-2	-	0.8531	85.31%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.5824	58.24%
OATP2B1 inhibitior	-	0.5740	57.40%
OATP1B1 inhibitior	+	0.8892	88.92%
OATP1B3 inhibitior	+	0.9416	94.16%
MATE1 inhibitior	-	0.9412	94.12%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.8246	82.46%
P-glycoprotein inhibitior	+	0.7450	74.50%
P-glycoprotein substrate	+	0.6727	67.27%
CYP3A4 substrate	+	0.6124	61.24%
CYP2C9 substrate	-	0.7919	79.19%
CYP2D6 substrate	-	0.8488	84.88%
CYP3A4 inhibition	-	0.7435	74.35%
CYP2C9 inhibition	-	0.9051	90.51%
CYP2C19 inhibition	-	0.7772	77.72%
CYP2D6 inhibition	-	0.9014	90.14%
CYP1A2 inhibition	-	0.9395	93.95%
CYP2C8 inhibition	-	0.8370	83.70%
CYP inhibitory promiscuity	-	0.9549	95.49%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8300	83.00%
Carcinogenicity (trinary)	Non-required	0.6471	64.71%
Eye corrosion	-	0.9801	98.01%
Eye irritation	-	0.8981	89.81%
Skin irritation	-	0.7649	76.49%
Skin corrosion	-	0.9041	90.41%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7695	76.95%
Micronuclear	+	0.5700	57.00%
Hepatotoxicity	+	0.7718	77.18%
skin sensitisation	-	0.8906	89.06%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	+	0.6831	68.31%
Acute Oral Toxicity (c)	III	0.6536	65.36%
Estrogen receptor binding	+	0.7418	74.18%
Androgen receptor binding	+	0.6191	61.91%
Thyroid receptor binding	+	0.6052	60.52%
Glucocorticoid receptor binding	+	0.6353	63.53%
Aromatase binding	+	0.6684	66.84%
PPAR gamma	+	0.7113	71.13%
Honey bee toxicity	-	0.8951	89.51%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6900	69.00%
Fish aquatic toxicity	-	0.4179	41.79%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.24%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.56%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.29%	96.09%
CHEMBL4072	P07858	Cathepsin B	94.81%	93.67%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	93.44%	98.33%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	92.85%	96.03%
CHEMBL3837	P07711	Cathepsin L	92.66%	96.61%
CHEMBL4588	P22894	Matrix metalloproteinase 8	92.04%	94.66%
CHEMBL3359	P21462	Formyl peptide receptor 1	90.99%	93.56%
CHEMBL333	P08253	Matrix metalloproteinase-2	90.62%	96.31%
CHEMBL3437	Q16853	Amine oxidase, copper containing	90.17%	94.00%
CHEMBL340	P08684	Cytochrome P450 3A4	89.82%	91.19%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	87.05%	96.47%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	86.89%	93.04%
CHEMBL4073	P09237	Matrix metalloproteinase 7	86.20%	97.56%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	85.60%	98.46%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	85.47%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.19%	97.09%
CHEMBL1873	P00750	Tissue-type plasminogen activator	85.13%	93.33%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	84.97%	97.86%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.64%	94.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.35%	94.45%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	83.56%	98.75%
CHEMBL2514	O95665	Neurotensin receptor 2	83.48%	100.00%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	83.29%	90.93%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	82.79%	98.24%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.39%	100.00%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	82.02%	97.50%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.98%	100.00%
CHEMBL3691	Q13822	Autotaxin	81.48%	96.39%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.35%	97.14%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	81.17%	90.24%
CHEMBL4015	P41597	C-C chemokine receptor type 2	80.88%	98.57%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	80.88%	93.03%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.84%	95.89%
CHEMBL5203	P33316	dUTP pyrophosphatase	80.77%	99.18%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	80.40%	96.38%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	80.13%	91.24%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 44178846
• LOTUS: LTS0248129
• wikiData: Q77568754