(3S)-4-[[(3S,4R,7S,13S,16R,22S,28S,31S,34R)-16-(1-aminoethyl)-31-[(1S)-1-carboxyethyl]-22,28-bis(carboxymethyl)-4-methyl-2,6,12,15,18,21,24,27,30,33-decaoxo-13-propan-2-yl-1,5,11,14,17,20,23,26,29,32-decazatricyclo[32.4.0.07,11]octatriacontan-3-yl]amino]-3-[[(Z)-10-methyldodec-3-enoyl]amino]-4-oxobutanoic acid

Details

• Internal ID: 2b4505c5-f58b-4656-917b-83ae4b6d9a7d
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: (3S)-4-[[(3S,4R,7S,13S,16R,22S,28S,31S,34R)-16-(1-aminoethyl)-31-[(1S)-1-carboxyethyl]-22,28-bis(carboxymethyl)-4-methyl-2,6,12,15,18,21,24,27,30,33-decaoxo-13-propan-2-yl-1,5,11,14,17,20,23,26,29,32-decazatricyclo[32.4.0.07,11]octatriacontan-3-yl]amino]-3-[[(Z)-10-methyldodec-3-enoyl]amino]-4-oxobutanoic acid
• SMILES (Canonical): CCC(C)CCCCCC=CCC(=O)NC(CC(=O)O)C(=O)NC1C(NC(=O)C2CCCN2C(=O)C(NC(=O)C(NC(=O)CNC(=O)C(NC(=O)CNC(=O)C(NC(=O)C(NC(=O)C3CCCCN3C1=O)C(C)C(=O)O)CC(=O)O)CC(=O)O)C(C)N)C(C)C)C
• SMILES (Isomeric): CCC(C)CCCCC/C=C\CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H]1[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]3CCCCN3C1=O)[C@H](C)C(=O)O)CC(=O)O)CC(=O)O)C(C)N)C(C)C)C
• InChI: InChI=1S/C58H91N13O20/c1-8-30(4)18-13-11-9-10-12-14-21-39(72)63-36(26-44(79)80)51(83)69-48-33(7)62-52(84)38-20-17-23-71(38)56(88)45(29(2)3)67-55(87)47(32(6)59)66-41(74)28-61-49(81)34(24-42(75)76)64-40(73)27-60-50(82)35(25-43(77)78)65-54(86)46(31(5)58(90)91)68-53(85)37-19-15-16-22-70(37)57(48)89/h12,14,29-38,45-48H,8-11,13,15-28,59H2,1-7H3,(H,60,82)(H,61,81)(H,62,84)(H,63,72)(H,64,73)(H,65,86)(H,66,74)(H,67,87)(H,68,85)(H,69,83)(H,75,76)(H,77,78)(H,79,80)(H,90,91)/b14-12-/t30?,31-,32?,33+,34-,35-,36-,37+,38-,45-,46-,47+,48-/m0/s1
• InChI Key: WAFOSUDOWLQGBG-YZAYYAESSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₈H₉₁N₁₃O₂₀
• Molecular Weight: 1290.40 g/mol
• Exact Mass: 1289.65033234 g/mol
• Topological Polar Surface Area (TPSA): 507.00 Ų
• XlogP: -2.90
• Atomic LogP (AlogP): -3.41
• H-Bond Acceptor: 17
• H-Bond Donor: 15
• Rotatable Bonds: 22

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.4941	49.41%
Caco-2	-	0.8605	86.05%
Blood Brain Barrier	-	0.9000	90.00%
Human oral bioavailability	-	0.7571	75.71%
Subcellular localzation	Lysosomes	0.5224	52.24%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8114	81.14%
OATP1B3 inhibitior	+	0.9277	92.77%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	+	0.9138	91.38%
P-glycoprotein inhibitior	+	0.7418	74.18%
P-glycoprotein substrate	+	0.8605	86.05%
CYP3A4 substrate	+	0.7239	72.39%
CYP2C9 substrate	-	0.8090	80.90%
CYP2D6 substrate	-	0.8185	81.85%
CYP3A4 inhibition	-	0.9786	97.86%
CYP2C9 inhibition	-	0.8928	89.28%
CYP2C19 inhibition	-	0.9232	92.32%
CYP2D6 inhibition	-	0.9384	93.84%
CYP1A2 inhibition	-	0.9498	94.98%
CYP2C8 inhibition	+	0.7432	74.32%
CYP inhibitory promiscuity	-	0.9878	98.78%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6299	62.99%
Eye corrosion	-	0.9859	98.59%
Eye irritation	-	0.8962	89.62%
Skin irritation	-	0.7534	75.34%
Skin corrosion	-	0.9070	90.70%
Ames mutagenesis	-	0.5654	56.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.6518	65.18%
Micronuclear	+	0.7900	79.00%
Hepatotoxicity	-	0.5250	52.50%
skin sensitisation	-	0.8644	86.44%
Respiratory toxicity	+	0.8111	81.11%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.9500	95.00%
Nephrotoxicity	-	0.6193	61.93%
Acute Oral Toxicity (c)	III	0.5763	57.63%
Estrogen receptor binding	+	0.6673	66.73%
Androgen receptor binding	+	0.7260	72.60%
Thyroid receptor binding	+	0.5364	53.64%
Glucocorticoid receptor binding	+	0.6750	67.50%
Aromatase binding	+	0.7237	72.37%
PPAR gamma	+	0.7845	78.45%
Honey bee toxicity	-	0.7617	76.17%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	+	0.8646	86.46%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.79%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.47%	96.09%
CHEMBL4801	P29466	Caspase-1	99.17%	96.85%
CHEMBL236	P41143	Delta opioid receptor	98.90%	99.35%
CHEMBL226	P30542	Adenosine A1 receptor	98.48%	95.93%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.86%	91.11%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	96.62%	91.03%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	95.77%	93.00%
CHEMBL221	P23219	Cyclooxygenase-1	95.68%	90.17%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.54%	99.17%
CHEMBL4296	Q15858	Sodium channel protein type IX alpha subunit	94.68%	96.11%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	94.39%	82.38%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	93.71%	90.71%
CHEMBL5103	Q969S8	Histone deacetylase 10	93.48%	90.08%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	92.87%	95.50%
CHEMBL4071	P08311	Cathepsin G	92.52%	94.64%
CHEMBL3524	P56524	Histone deacetylase 4	92.02%	92.97%
CHEMBL5203	P33316	dUTP pyrophosphatase	91.89%	99.18%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	91.86%	98.33%
CHEMBL4588	P22894	Matrix metalloproteinase 8	91.79%	94.66%
CHEMBL1902	P62942	FK506-binding protein 1A	91.42%	97.05%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	90.76%	96.90%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	90.21%	98.24%
CHEMBL220	P22303	Acetylcholinesterase	89.90%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.94%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.83%	94.45%
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	88.64%	90.24%
CHEMBL3359	P21462	Formyl peptide receptor 1	88.49%	93.56%
CHEMBL2413	P32246	C-C chemokine receptor type 1	88.44%	89.50%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	87.57%	93.03%
CHEMBL2443	P49862	Kallikrein 7	87.49%	94.00%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	87.38%	96.38%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.15%	97.09%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	85.38%	89.34%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	85.08%	90.24%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.78%	89.00%
CHEMBL3468	P55210	Caspase-7	84.72%	95.68%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	84.53%	96.00%
CHEMBL2514	O95665	Neurotensin receptor 2	83.93%	100.00%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	83.91%	97.64%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	83.00%	96.47%
CHEMBL1907598	P05106	Integrin alpha-V/beta-3	82.78%	95.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.29%	95.56%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.82%	94.33%
CHEMBL5255	O00206	Toll-like receptor 4	81.65%	92.50%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.55%	100.00%
CHEMBL1781	P11387	DNA topoisomerase I	81.02%	97.00%
CHEMBL2094135	Q96BI3	Gamma-secretase	80.89%	98.05%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 5458513
• LOTUS: LTS0012009
• wikiData: Q105300190