(1S,2R,19R,22R,34S,37R,40R,52R)-2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-azaniumyl-5,15-dichloro-64-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(8-methylnonanoylamino)oxan-2-yl]oxy-26,31,44,49-tetrahydroxy-21,35,38,54,56,59-hexaoxo-47-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,62,65-henicosaene-52-carboxylate

Details

• Internal ID: f2273499-7fbf-4e0a-a30c-484e157a03a7
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: (1S,2R,19R,22R,34S,37R,40R,52R)-2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-azaniumyl-5,15-dichloro-64-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(8-methylnonanoylamino)oxan-2-yl]oxy-26,31,44,49-tetrahydroxy-21,35,38,54,56,59-hexaoxo-47-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,62,65-henicosaene-52-carboxylate
• InChI: InChI=1S/C88H97Cl2N9O33/c1-33(2)8-6-4-5-7-9-60(108)94-68-74(113)71(110)58(31-101)129-87(68)132-78-55-25-40-26-56(78)126-52-17-13-38(23-47(52)90)77(131-86-67(92-34(3)103)73(112)70(109)57(30-100)128-86)69-84(121)98-66(85(122)123)45-28-42(105)29-54(127-88-76(115)75(114)72(111)59(32-102)130-88)61(45)44-22-37(12-14-49(44)106)63(81(118)99-69)96-83(120)65(40)97-82(119)64-39-20-41(104)27-43(21-39)124-53-24-36(11-15-50(53)107)62(91)80(117)93-48(79(116)95-64)19-35-10-16-51(125-55)46(89)18-35/h10-18,20-29,33,48,57-59,62-77,86-88,100-102,104-107,109-115H,4-9,19,30-32,91H2,1-3H3,(H,92,103)(H,93,117)(H,94,108)(H,95,116)(H,96,120)(H,97,119)(H,98,121)(H,99,118)(H,122,123)/t48-,57-,58-,59-,62-,63-,64+,65-,66-,67-,68-,69+,70-,71-,72-,73-,74-,75+,76+,77-,86+,87+,88+/m1/s1
• InChI Key: GHOXVFYORXUCPY-QRZIFLFXSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈₈H₉₇Cl₂N₉O₃₃
• Molecular Weight: 1879.70 g/mol
• Exact Mass: 1877.5565820 g/mol
• Topological Polar Surface Area (TPSA): 667.00 Ų
• XlogP: 0.90
• Atomic LogP (AlogP): -1.03
• H-Bond Acceptor: 33
• H-Bond Donor: 23
• Rotatable Bonds: 19

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5441	54.41%
Caco-2	-	0.8582	85.82%
Blood Brain Barrier	-	0.8250	82.50%
Human oral bioavailability	-	0.7857	78.57%
Subcellular localzation	Nucleus	0.4367	43.67%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8085	80.85%
OATP1B3 inhibitior	+	0.9110	91.10%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.9539	95.39%
P-glycoprotein inhibitior	+	0.7419	74.19%
P-glycoprotein substrate	+	0.8374	83.74%
CYP3A4 substrate	+	0.7616	76.16%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8493	84.93%
CYP3A4 inhibition	-	0.6911	69.11%
CYP2C9 inhibition	-	0.8461	84.61%
CYP2C19 inhibition	-	0.7450	74.50%
CYP2D6 inhibition	-	0.8606	86.06%
CYP1A2 inhibition	-	0.8401	84.01%
CYP2C8 inhibition	+	0.8638	86.38%
CYP inhibitory promiscuity	-	0.7733	77.33%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.7200	72.00%
Carcinogenicity (trinary)	Non-required	0.5470	54.70%
Eye corrosion	-	0.9853	98.53%
Eye irritation	-	0.8954	89.54%
Skin irritation	-	0.7645	76.45%
Skin corrosion	-	0.9310	93.10%
Ames mutagenesis	+	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7465	74.65%
Micronuclear	+	0.7700	77.00%
Hepatotoxicity	+	0.6052	60.52%
skin sensitisation	-	0.8616	86.16%
Respiratory toxicity	+	0.7889	78.89%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.9000	90.00%
Nephrotoxicity	+	0.6471	64.71%
Acute Oral Toxicity (c)	III	0.6428	64.28%
Estrogen receptor binding	+	0.5379	53.79%
Androgen receptor binding	+	0.7573	75.73%
Thyroid receptor binding	+	0.8417	84.17%
Glucocorticoid receptor binding	+	0.8293	82.93%
Aromatase binding	+	0.7554	75.54%
PPAR gamma	+	0.7823	78.23%
Honey bee toxicity	-	0.6222	62.22%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5600	56.00%
Fish aquatic toxicity	+	0.9639	96.39%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.98%	91.11%
CHEMBL220	P22303	Acetylcholinesterase	99.95%	94.45%
CHEMBL2581	P07339	Cathepsin D	99.89%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	99.29%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	98.93%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.51%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	97.15%	94.73%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.03%	97.09%
CHEMBL3359	P21462	Formyl peptide receptor 1	93.96%	93.56%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	93.76%	85.00%
CHEMBL2179	P04062	Beta-glucocerebrosidase	93.68%	85.31%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	93.38%	92.29%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	93.31%	99.15%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.80%	89.00%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	91.99%	96.21%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.93%	95.56%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	90.90%	97.21%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	90.09%	90.71%
CHEMBL2413	P32246	C-C chemokine receptor type 1	89.83%	89.50%
CHEMBL5103	Q969S8	Histone deacetylase 10	89.70%	90.08%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.64%	95.89%
CHEMBL2535	P11166	Glucose transporter	89.61%	98.75%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	89.44%	89.44%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	89.04%	89.62%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	88.33%	96.95%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	87.32%	95.71%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	86.07%	89.67%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	85.94%	96.47%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	84.34%	96.90%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	83.74%	100.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.70%	95.50%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.52%	94.00%
CHEMBL340	P08684	Cytochrome P450 3A4	83.48%	91.19%
CHEMBL4208	P20618	Proteasome component C5	83.46%	90.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	83.24%	96.61%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	82.33%	97.23%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.76%	96.00%
CHEMBL3437	Q16853	Amine oxidase, copper containing	81.31%	94.00%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	80.94%	96.37%
CHEMBL5255	O00206	Toll-like receptor 4	80.88%	92.50%
CHEMBL2996	Q05655	Protein kinase C delta	80.31%	97.79%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	80.09%	96.25%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	80.03%	94.80%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 135674035
• LOTUS: LTS0270200
• wikiData: Q105106875