N-[3-(3-amino-1-hydroxy-3-oxopropyl)-11,20,25-trihydroxy-15-(1-hydroxyethyl)-6-[1-hydroxy-2-(4-hydroxyphenyl)ethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimethyltetradecanamide

Details

• Internal ID: 1fab68f6-bf67-404f-aa23-3e99c07b0146
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
• IUPAC Name: N-[3-(3-amino-1-hydroxy-3-oxopropyl)-11,20,25-trihydroxy-15-(1-hydroxyethyl)-6-[1-hydroxy-2-(4-hydroxyphenyl)ethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimethyltetradecanamide
• InChI: InChI=1S/C50H80N8O15/c1-5-27(2)20-28(3)12-10-8-6-7-9-11-13-40(67)53-34-22-32(61)25-52-48(71)44-36(63)18-19-57(44)50(73)43(38(65)24-39(51)66)56-47(70)42(37(64)21-30-14-16-31(60)17-15-30)55-46(69)35-23-33(62)26-58(35)49(72)41(29(4)59)54-45(34)68/h14-17,27-29,32-38,41-44,59-65H,5-13,18-26H2,1-4H3,(H2,51,66)(H,52,71)(H,53,67)(H,54,68)(H,55,69)(H,56,70)
• InChI Key: ZDGSWUBIMMFISL-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₀H₈₀N₈O₁₅
• Molecular Weight: 1033.20 g/mol
• Exact Mass: 1032.57431387 g/mol
• Topological Polar Surface Area (TPSA): 371.00 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): -2.15
• H-Bond Acceptor: 15
• H-Bond Donor: 13
• Rotatable Bonds: 20

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7676	76.76%
Caco-2	-	0.8630	86.30%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Mitochondria	0.3790	37.90%
OATP2B1 inhibitior	-	0.8608	86.08%
OATP1B1 inhibitior	+	0.8389	83.89%
OATP1B3 inhibitior	+	0.9248	92.48%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.9237	92.37%
P-glycoprotein inhibitior	+	0.7388	73.88%
P-glycoprotein substrate	+	0.8906	89.06%
CYP3A4 substrate	+	0.7382	73.82%
CYP2C9 substrate	-	0.6095	60.95%
CYP2D6 substrate	-	0.7762	77.62%
CYP3A4 inhibition	-	0.9220	92.20%
CYP2C9 inhibition	-	0.9410	94.10%
CYP2C19 inhibition	-	0.9197	91.97%
CYP2D6 inhibition	-	0.8637	86.37%
CYP1A2 inhibition	-	0.9549	95.49%
CYP2C8 inhibition	+	0.7865	78.65%
CYP inhibitory promiscuity	-	0.9752	97.52%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Non-required	0.6375	63.75%
Eye corrosion	-	0.9897	98.97%
Eye irritation	-	0.8990	89.90%
Skin irritation	-	0.7828	78.28%
Skin corrosion	-	0.9257	92.57%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6631	66.31%
Micronuclear	+	0.8500	85.00%
Hepatotoxicity	+	0.6852	68.52%
skin sensitisation	-	0.8846	88.46%
Respiratory toxicity	+	0.7667	76.67%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.9250	92.50%
Nephrotoxicity	+	0.4898	48.98%
Acute Oral Toxicity (c)	III	0.6217	62.17%
Estrogen receptor binding	+	0.8048	80.48%
Androgen receptor binding	+	0.7137	71.37%
Thyroid receptor binding	+	0.5504	55.04%
Glucocorticoid receptor binding	+	0.5979	59.79%
Aromatase binding	+	0.5995	59.95%
PPAR gamma	+	0.7756	77.56%
Honey bee toxicity	-	0.7189	71.89%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5600	56.00%
Fish aquatic toxicity	+	0.7325	73.25%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.87%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.65%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.14%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.16%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.78%	97.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.95%	99.17%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	95.85%	90.71%
CHEMBL2996	Q05655	Protein kinase C delta	93.15%	97.79%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	92.42%	100.00%
CHEMBL5103	Q969S8	Histone deacetylase 10	92.21%	90.08%
CHEMBL221	P23219	Cyclooxygenase-1	91.82%	90.17%
CHEMBL4588	P22894	Matrix metalloproteinase 8	90.98%	94.66%
CHEMBL255	P29275	Adenosine A2b receptor	90.04%	98.59%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.68%	95.89%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	89.54%	95.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	88.45%	95.89%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	88.31%	93.00%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	88.07%	96.38%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	88.03%	96.25%
CHEMBL2514	O95665	Neurotensin receptor 2	87.82%	100.00%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	87.16%	97.64%
CHEMBL226	P30542	Adenosine A1 receptor	86.99%	95.93%
CHEMBL2094135	Q96BI3	Gamma-secretase	86.27%	98.05%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.25%	93.56%
CHEMBL340	P08684	Cytochrome P450 3A4	84.58%	91.19%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	84.22%	90.93%
CHEMBL204	P00734	Thrombin	84.00%	96.01%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.95%	94.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.76%	89.00%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	83.58%	100.00%
CHEMBL1075317	P61964	WD repeat-containing protein 5	82.01%	96.33%
CHEMBL2535	P11166	Glucose transporter	81.60%	98.75%
CHEMBL4296	Q15858	Sodium channel protein type IX alpha subunit	81.15%	96.11%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	80.60%	85.00%
CHEMBL299	P17252	Protein kinase C alpha	80.39%	98.03%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	80.39%	89.62%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.25%	95.56%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.12%	97.14%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 74996745
• LOTUS: LTS0090668
• wikiData: Q104202307