N-[(3S,6R,9S,11S,15R,18R,20R,21S,24R,25R,26R)-6-[(1S,2R)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-3,15-bis[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]hexadecanamide

Details

• Internal ID: ef09ed49-0f16-4109-b5b5-e2330cec4f7e
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: N-[(3S,6R,9S,11S,15R,18R,20R,21S,24R,25R,26R)-6-[(1S,2R)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-3,15-bis[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]hexadecanamide
• InChI: InChI=1S/C50H81N7O16/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-36(63)51-33-24-35(62)46(69)55-48(71)40-41(64)27(2)25-57(40)50(73)38(29(4)59)53-47(70)39(43(66)42(65)30-19-21-31(60)22-20-30)54-45(68)34-23-32(61)26-56(34)49(72)37(28(3)58)52-44(33)67/h19-22,27-29,32-35,37-43,46,58-62,64-66,69H,5-18,23-26H2,1-4H3,(H,51,63)(H,52,67)(H,53,70)(H,54,68)(H,55,71)/t27-,28-,29-,32+,33-,34+,35-,37-,38+,39-,40-,41-,42-,43+,46+/m1/s1
• InChI Key: YKPHLXGEPNYRPY-ZSOOBDFRSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₀H₈₁N₇O₁₆
• Molecular Weight: 1036.20 g/mol
• Exact Mass: 1035.57397952 g/mol
• Topological Polar Surface Area (TPSA): 368.00 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): -1.66
• H-Bond Acceptor: 16
• H-Bond Donor: 14
• Rotatable Bonds: 20

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6207	62.07%
Caco-2	-	0.8609	86.09%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	-	0.7714	77.14%
Subcellular localzation	Mitochondria	0.5076	50.76%
OATP2B1 inhibitior	-	0.7230	72.30%
OATP1B1 inhibitior	+	0.8036	80.36%
OATP1B3 inhibitior	+	0.9122	91.22%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.8745	87.45%
P-glycoprotein inhibitior	+	0.7358	73.58%
P-glycoprotein substrate	+	0.8755	87.55%
CYP3A4 substrate	+	0.7031	70.31%
CYP2C9 substrate	-	0.6156	61.56%
CYP2D6 substrate	-	0.8064	80.64%
CYP3A4 inhibition	-	0.9194	91.94%
CYP2C9 inhibition	-	0.9331	93.31%
CYP2C19 inhibition	-	0.9066	90.66%
CYP2D6 inhibition	-	0.8868	88.68%
CYP1A2 inhibition	-	0.9548	95.48%
CYP2C8 inhibition	+	0.8718	87.18%
CYP inhibitory promiscuity	-	0.9628	96.28%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.6372	63.72%
Eye corrosion	-	0.9899	98.99%
Eye irritation	-	0.8992	89.92%
Skin irritation	-	0.7743	77.43%
Skin corrosion	-	0.9305	93.05%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3840	38.40%
Micronuclear	+	0.8400	84.00%
Hepatotoxicity	+	0.6925	69.25%
skin sensitisation	-	0.8774	87.74%
Respiratory toxicity	+	0.7444	74.44%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.9500	95.00%
Nephrotoxicity	-	0.6232	62.32%
Acute Oral Toxicity (c)	III	0.6683	66.83%
Estrogen receptor binding	+	0.7944	79.44%
Androgen receptor binding	+	0.6997	69.97%
Thyroid receptor binding	+	0.5557	55.57%
Glucocorticoid receptor binding	+	0.6366	63.66%
Aromatase binding	+	0.5728	57.28%
PPAR gamma	+	0.7784	77.84%
Honey bee toxicity	-	0.7960	79.60%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.6265	62.65%
Fish aquatic toxicity	+	0.8387	83.87%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.67%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.47%	96.09%
CHEMBL2996	Q05655	Protein kinase C delta	97.45%	97.79%
CHEMBL3060	Q9Y345	Glycine transporter 2	96.46%	99.17%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	96.35%	90.71%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.48%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.31%	97.09%
CHEMBL256	P0DMS8	Adenosine A3 receptor	94.76%	95.93%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	93.40%	82.69%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.05%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.58%	94.45%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	92.11%	95.00%
CHEMBL299	P17252	Protein kinase C alpha	91.95%	98.03%
CHEMBL5103	Q969S8	Histone deacetylase 10	91.85%	90.08%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	89.76%	92.08%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	89.62%	92.86%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	89.33%	95.89%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	89.12%	100.00%
CHEMBL5255	O00206	Toll-like receptor 4	87.14%	92.50%
CHEMBL255	P29275	Adenosine A2b receptor	87.02%	98.59%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.59%	95.56%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.77%	93.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.59%	99.23%
CHEMBL2535	P11166	Glucose transporter	83.59%	98.75%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	83.34%	90.93%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	82.63%	85.00%
CHEMBL4296	Q15858	Sodium channel protein type IX alpha subunit	82.61%	96.11%
CHEMBL301	P24941	Cyclin-dependent kinase 2	82.42%	91.23%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.96%	96.90%
CHEMBL3045	P05771	Protein kinase C beta	81.91%	97.63%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	80.92%	82.38%
CHEMBL2514	O95665	Neurotensin receptor 2	80.75%	100.00%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	80.11%	97.64%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139589159
• LOTUS: LTS0010060
• wikiData: Q105349821