3-[(7S,13S,21S,24R,27R)-24-(2-amino-2-oxoethyl)-27-[(1S)-1-hydroxyethyl]-10,30-bis(2-hydroxyethyl)-21-(hydroxymethyl)-7-methyl-5,8,11,14,17,22,25,28,31-nonaoxo-3-tetradecan-2-yl-1-oxa-6,9,12,15,20,23,26,29-octazacyclotritriacont-13-yl]propanoic acid

Details

• Internal ID: 5927759c-3171-49cd-aa15-11efd257759b
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: 3-[(7S,13S,21S,24R,27R)-24-(2-amino-2-oxoethyl)-27-[(1S)-1-hydroxyethyl]-10,30-bis(2-hydroxyethyl)-21-(hydroxymethyl)-7-methyl-5,8,11,14,17,22,25,28,31-nonaoxo-3-tetradecan-2-yl-1-oxa-6,9,12,15,20,23,26,29-octazacyclotritriacont-13-yl]propanoic acid
• SMILES (Canonical): CCCCCCCCCCCCC(C)C1CC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)CCNC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)CCOC1)CCO)C(C)O)CC(=O)N)CO)CCC(=O)O)CCO)C
• SMILES (Isomeric): CCCCCCCCCCCCC(C)C1CC(=O)N[C@H](C(=O)NC(C(=O)N[C@H](C(=O)NCC(=O)CCN[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)NC(C(=O)CCOC1)CCO)[C@H](C)O)CC(=O)N)CO)CCC(=O)O)CCO)C
• InChI: InChI=1S/C51H89N9O17/c1-5-6-7-8-9-10-11-12-13-14-15-31(2)34-26-43(68)55-32(3)46(71)57-38(20-24-62)48(73)58-37(16-17-44(69)70)47(72)54-28-35(65)18-22-53-40(29-63)50(75)59-39(27-42(52)67)49(74)60-45(33(4)64)51(76)56-36(19-23-61)41(66)21-25-77-30-34/h31-34,36-40,45,53,61-64H,5-30H2,1-4H3,(H2,52,67)(H,54,72)(H,55,68)(H,56,76)(H,57,71)(H,58,73)(H,59,75)(H,60,74)(H,69,70)/t31?,32-,33-,34?,36?,37-,38?,39+,40-,45+/m0/s1
• InChI Key: PYTIXGOTWUBKRV-KKXOSGRXSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₅₁H₈₉N₉O₁₇
• Molecular Weight: 1100.30 g/mol
• Exact Mass: 1099.63764240 g/mol
• Topological Polar Surface Area (TPSA): 420.00 Ų
• XlogP: -1.60
• Atomic LogP (AlogP): -2.23
• H-Bond Acceptor: 17
• H-Bond Donor: 14
• Rotatable Bonds: 23

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5067	50.67%
Caco-2	-	0.8583	85.83%
Blood Brain Barrier	-	0.8000	80.00%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Lysosomes	0.4775	47.75%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8261	82.61%
OATP1B3 inhibitior	+	0.9081	90.81%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.8073	80.73%
P-glycoprotein inhibitior	+	0.7404	74.04%
P-glycoprotein substrate	+	0.8638	86.38%
CYP3A4 substrate	+	0.7081	70.81%
CYP2C9 substrate	-	0.8069	80.69%
CYP2D6 substrate	-	0.8072	80.72%
CYP3A4 inhibition	-	0.9263	92.63%
CYP2C9 inhibition	-	0.9493	94.93%
CYP2C19 inhibition	-	0.9385	93.85%
CYP2D6 inhibition	-	0.9127	91.27%
CYP1A2 inhibition	-	0.9205	92.05%
CYP2C8 inhibition	+	0.7255	72.55%
CYP inhibitory promiscuity	-	0.9964	99.64%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8300	83.00%
Carcinogenicity (trinary)	Non-required	0.5934	59.34%
Eye corrosion	-	0.9841	98.41%
Eye irritation	-	0.8967	89.67%
Skin irritation	-	0.7905	79.05%
Skin corrosion	-	0.9358	93.58%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4644	46.44%
Micronuclear	+	0.6900	69.00%
Hepatotoxicity	+	0.5035	50.35%
skin sensitisation	-	0.8777	87.77%
Respiratory toxicity	+	0.7667	76.67%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	+	0.5886	58.86%
Acute Oral Toxicity (c)	III	0.6970	69.70%
Estrogen receptor binding	+	0.7785	77.85%
Androgen receptor binding	+	0.6980	69.80%
Thyroid receptor binding	-	0.5166	51.66%
Glucocorticoid receptor binding	+	0.5473	54.73%
Aromatase binding	+	0.6598	65.98%
PPAR gamma	+	0.7390	73.90%
Honey bee toxicity	-	0.7779	77.79%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.5045	50.45%
Fish aquatic toxicity	-	0.7440	74.40%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.57%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.63%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.39%	97.25%
CHEMBL4040	P28482	MAP kinase ERK2	97.95%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.91%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.64%	99.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.21%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.78%	94.45%
CHEMBL4071	P08311	Cathepsin G	93.59%	94.64%
CHEMBL236	P41143	Delta opioid receptor	93.04%	99.35%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	92.83%	96.47%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	92.79%	93.00%
CHEMBL299	P17252	Protein kinase C alpha	92.38%	98.03%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	91.81%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	90.75%	93.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	90.73%	90.71%
CHEMBL5103	Q969S8	Histone deacetylase 10	90.63%	90.08%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	90.50%	95.50%
CHEMBL1907589	P17787	Neuronal acetylcholine receptor; alpha4/beta2	90.42%	94.55%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	90.22%	95.71%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	90.21%	95.00%
CHEMBL2996	Q05655	Protein kinase C delta	89.07%	97.79%
CHEMBL5285	Q99683	Mitogen-activated protein kinase kinase kinase 5	89.02%	92.26%
CHEMBL4296	Q15858	Sodium channel protein type IX alpha subunit	88.75%	96.11%
CHEMBL4581	P52732	Kinesin-like protein 1	88.54%	93.18%
CHEMBL4588	P22894	Matrix metalloproteinase 8	88.15%	94.66%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.64%	86.33%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	87.62%	97.64%
CHEMBL2443	P49862	Kallikrein 7	87.61%	94.00%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	85.98%	89.34%
CHEMBL4227	P25090	Lipoxin A4 receptor	85.75%	100.00%
CHEMBL1801	P00747	Plasminogen	85.75%	92.44%
CHEMBL340	P08684	Cytochrome P450 3A4	85.46%	91.19%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	85.24%	96.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.13%	95.56%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.95%	94.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.35%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.30%	95.89%
CHEMBL4447	Q9Y337	Kallikrein 5	82.49%	87.50%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	82.04%	91.81%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	81.98%	97.29%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.95%	96.90%
CHEMBL230	P35354	Cyclooxygenase-2	80.41%	89.63%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139583993
• LOTUS: LTS0260923
• wikiData: Q75070317