CID 45104962

Details

• Internal ID: d6cf846a-18f7-4854-ae3a-d4dbb6ac9fbb
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Hybrid peptides
• IUPAC Name: (2S)-2-[(3S,6S,9S,15R,21R)-9,15-bis(2-amino-2-oxoethyl)-25-[2,3-dihydroxy-4-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxypentadecyl]-18-[hydroxy-(4-hydroxyphenyl)methyl]-6,21-bis(hydroxymethyl)-2,5,8,11,14,17,20,23-octaoxo-1,4,7,10,13,16,19,22-octazacyclopentacos-3-yl]-2-hydroxyacetamide
• InChI: InChI=1S/C52H83N11O23/c1-2-3-4-5-6-7-8-9-10-11-33(86-52-44(77)42(75)32(68)23-85-52)41(74)31(67)16-25-17-36(71)59-29(21-64)48(81)62-38(40(73)24-12-14-26(66)15-13-24)51(84)60-27(18-34(53)69)46(79)56-20-37(72)58-28(19-35(54)70)47(80)61-30(22-65)49(82)63-39(50(83)57-25)43(76)45(55)78/h12-15,25,27-33,38-44,52,64-68,73-77H,2-11,16-23H2,1H3,(H2,53,69)(H2,54,70)(H2,55,78)(H,56,79)(H,57,83)(H,58,72)(H,59,71)(H,60,84)(H,61,80)(H,62,81)(H,63,82)/t25?,27-,28+,29-,30+,31?,32+,33?,38?,39+,40?,41?,42-,43+,44+,52-/m1/s1
• InChI Key: WATGQJRVYCRUDS-TWEVVRIGSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₂H₈₃N₁₁O₂₃
• Molecular Weight: 1230.30 g/mol
• Exact Mass: 1229.56632794 g/mol
• Topological Polar Surface Area (TPSA): 583.00 Ų
• XlogP: -5.20
• Atomic LogP (AlogP): -9.22
• H-Bond Acceptor: 23
• H-Bond Donor: 21
• Rotatable Bonds: 26

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5271	52.71%
Caco-2	-	0.8597	85.97%
Blood Brain Barrier	-	0.8000	80.00%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.4723	47.23%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8295	82.95%
OATP1B3 inhibitior	+	0.9278	92.78%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.9104	91.04%
P-glycoprotein inhibitior	+	0.7415	74.15%
P-glycoprotein substrate	+	0.8822	88.22%
CYP3A4 substrate	+	0.7226	72.26%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8581	85.81%
CYP3A4 inhibition	-	0.7733	77.33%
CYP2C9 inhibition	-	0.9188	91.88%
CYP2C19 inhibition	-	0.8641	86.41%
CYP2D6 inhibition	-	0.8090	80.90%
CYP1A2 inhibition	-	0.8794	87.94%
CYP2C8 inhibition	+	0.7675	76.75%
CYP inhibitory promiscuity	-	0.9232	92.32%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.6423	64.23%
Eye corrosion	-	0.9899	98.99%
Eye irritation	-	0.8963	89.63%
Skin irritation	-	0.7740	77.40%
Skin corrosion	-	0.9402	94.02%
Ames mutagenesis	-	0.6086	60.86%
Human Ether-a-go-go-Related Gene inhibition	+	0.7238	72.38%
Micronuclear	+	0.8000	80.00%
Hepatotoxicity	+	0.5596	55.96%
skin sensitisation	-	0.8743	87.43%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	+	0.8875	88.75%
Nephrotoxicity	-	0.7023	70.23%
Acute Oral Toxicity (c)	III	0.7028	70.28%
Estrogen receptor binding	+	0.6983	69.83%
Androgen receptor binding	+	0.7018	70.18%
Thyroid receptor binding	+	0.5515	55.15%
Glucocorticoid receptor binding	+	0.6168	61.68%
Aromatase binding	+	0.6670	66.70%
PPAR gamma	+	0.7131	71.31%
Honey bee toxicity	-	0.7402	74.02%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5488	54.88%
Fish aquatic toxicity	-	0.3747	37.47%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	99.95%	83.82%
CHEMBL2581	P07339	Cathepsin D	99.56%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.24%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.14%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.86%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.94%	99.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.68%	97.09%
CHEMBL2996	Q05655	Protein kinase C delta	94.78%	97.79%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	93.89%	90.71%
CHEMBL5103	Q969S8	Histone deacetylase 10	93.65%	90.08%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.59%	97.25%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	91.84%	100.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	90.73%	92.94%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	90.26%	91.81%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	89.93%	95.00%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	89.32%	97.64%
CHEMBL299	P17252	Protein kinase C alpha	88.60%	98.03%
CHEMBL226	P30542	Adenosine A1 receptor	87.99%	95.93%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.59%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.29%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.13%	95.56%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	85.64%	89.67%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	84.93%	97.29%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.82%	86.33%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	83.15%	92.08%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.14%	93.56%
CHEMBL1075162	Q13304	Uracil nucleotide/cysteinyl leukotriene receptor	82.49%	80.33%
CHEMBL3401	O75469	Pregnane X receptor	82.44%	94.73%
CHEMBL4581	P52732	Kinesin-like protein 1	81.82%	93.18%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	81.29%	92.86%
CHEMBL2535	P11166	Glucose transporter	81.17%	98.75%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.08%	96.90%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.69%	95.50%
CHEMBL255	P29275	Adenosine A2b receptor	80.56%	98.59%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.53%	100.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.22%	97.14%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 45104962
• LOTUS: LTS0005388
• wikiData: Q105300468