C88H97Cl2N9O33

Details

• Internal ID: a0dbc765-190d-4ed6-b613-ba7ddd487f77
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
• IUPAC Name: (1S,2R,19R,22R,34S,37R,40R,52R)-22-amino-5,15-dichloro-64-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-3-(1-hydroxydecylideneamino)-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(1-hydroxyethylideneamino)-6-(hydroxymethyl)oxan-2-yl]oxy-21,26,31,35,38,44,49,54,56,59-decahydroxy-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),14,16,20,23(61),24,26,29(60),30,32,35,38,41(57),42,44,46(51),47,49,53,55,58,62,65-heptacosaene-52-carboxylic acid
• InChI: InChI=1S/C88H97Cl2N9O33/c1-3-4-5-6-7-8-9-10-60(108)94-68-74(113)71(110)58(32-101)129-87(68)132-78-55-26-40-27-56(78)126-52-18-14-38(24-47(52)90)77(131-86-67(92-34(2)103)73(112)70(109)57(31-100)128-86)69-84(121)98-66(85(122)123)45-29-42(105)30-54(127-88-76(115)75(114)72(111)59(33-102)130-88)61(45)44-23-37(13-15-49(44)106)63(81(118)99-69)96-83(120)65(40)97-82(119)64-39-21-41(104)28-43(22-39)124-53-25-36(12-16-50(53)107)62(91)80(117)93-48(79(116)95-64)20-35-11-17-51(125-55)46(89)19-35/h11-19,21-30,48,57-59,62-77,86-88,100-102,104-107,109-115H,3-10,20,31-33,91H2,1-2H3,(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: BJNLLBUOHPVGFT-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): 690.00 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 7.89
• H-Bond Acceptor: 33
• H-Bond Donor: 24
• Rotatable Bonds: 20

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7594	75.94%
Caco-2	-	0.8559	85.59%
Blood Brain Barrier	-	0.8000	80.00%
Human oral bioavailability	-	0.8000	80.00%
Subcellular localzation	Nucleus	0.3527	35.27%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8136	81.36%
OATP1B3 inhibitior	+	0.9261	92.61%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.9685	96.85%
P-glycoprotein inhibitior	+	0.7420	74.20%
P-glycoprotein substrate	+	0.8161	81.61%
CYP3A4 substrate	+	0.7548	75.48%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8374	83.74%
CYP3A4 inhibition	-	0.7937	79.37%
CYP2C9 inhibition	-	0.8555	85.55%
CYP2C19 inhibition	-	0.7017	70.17%
CYP2D6 inhibition	-	0.7578	75.78%
CYP1A2 inhibition	-	0.7003	70.03%
CYP2C8 inhibition	+	0.8780	87.80%
CYP inhibitory promiscuity	-	0.7261	72.61%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7500	75.00%
Carcinogenicity (trinary)	Non-required	0.5915	59.15%
Eye corrosion	-	0.9846	98.46%
Eye irritation	-	0.8956	89.56%
Skin irritation	-	0.7551	75.51%
Skin corrosion	-	0.9282	92.82%
Ames mutagenesis	+	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7351	73.51%
Micronuclear	+	0.7600	76.00%
Hepatotoxicity	+	0.5017	50.17%
skin sensitisation	-	0.8252	82.52%
Respiratory toxicity	+	0.7333	73.33%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.8875	88.75%
Nephrotoxicity	+	0.7141	71.41%
Acute Oral Toxicity (c)	III	0.6218	62.18%
Estrogen receptor binding	-	0.5292	52.92%
Androgen receptor binding	+	0.7587	75.87%
Thyroid receptor binding	+	0.8169	81.69%
Glucocorticoid receptor binding	+	0.8396	83.96%
Aromatase binding	+	0.7554	75.54%
PPAR gamma	+	0.7992	79.92%
Honey bee toxicity	-	0.6189	61.89%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.6494	64.94%
Fish aquatic toxicity	+	0.9391	93.91%

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	99.82%	91.11%
CHEMBL2581	P07339	Cathepsin D	99.51%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.16%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	99.01%	94.45%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	98.44%	96.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	98.21%	99.17%
CHEMBL1951	P21397	Monoamine oxidase A	97.34%	91.49%
CHEMBL3137262	O60341	LSD1/CoREST complex	97.03%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.58%	86.33%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	96.19%	92.29%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	95.25%	97.21%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	93.82%	97.31%
CHEMBL3401	O75469	Pregnane X receptor	93.63%	94.73%
CHEMBL3359	P21462	Formyl peptide receptor 1	92.65%	93.56%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	92.23%	92.08%
CHEMBL220	P22303	Acetylcholinesterase	91.52%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.29%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.53%	89.00%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	89.02%	96.21%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.86%	95.89%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	86.00%	99.15%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.77%	96.90%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.25%	96.00%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	81.74%	85.00%
CHEMBL2413	P32246	C-C chemokine receptor type 1	80.90%	89.50%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	80.31%	91.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 135121876
• LOTUS: LTS0173183
• wikiData: Q104937192