3,22-diethyl-23-hydroxy-17-[4-hydroxy-6-methyl-5-[(3,4,5-trichloro-1H-pyrrole-2-carbonyl)amino]oxan-2-yl]oxy-6,18-dimethyl-25,27-dioxo-26-oxapentacyclo[22.2.1.01,6.013,22.016,21]heptacosa-4,7,14,23-tetraene-4-carboxylic acid

Details

• Internal ID: 918f0324-f522-4883-8c68-74276003cbd6
• Taxonomy: Phenylpropanoids and polyketides > Macrolides and analogues
• IUPAC Name: 3,22-diethyl-23-hydroxy-17-[4-hydroxy-6-methyl-5-[(3,4,5-trichloro-1H-pyrrole-2-carbonyl)amino]oxan-2-yl]oxy-6,18-dimethyl-25,27-dioxo-26-oxapentacyclo[22.2.1.01,6.013,22.016,21]heptacosa-4,7,14,23-tetraene-4-carboxylic acid
• InChI: InChI=1S/C44H55Cl3N2O10/c1-6-23-19-44-37(52)30(41(56)59-44)36(51)43(7-2)24(12-10-8-9-11-17-42(44,5)20-26(23)40(54)55)14-15-25-27(43)16-13-21(3)35(25)58-29-18-28(50)33(22(4)57-29)49-39(53)34-31(45)32(46)38(47)48-34/h11,14-15,17,20-25,27-29,33,35,48,50-51H,6-10,12-13,16,18-19H2,1-5H3,(H,49,53)(H,54,55)
• InChI Key: CKYCWTSOOPXLLW-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₄H₅₅Cl₃N₂O₁₀
• Molecular Weight: 878.30 g/mol
• Exact Mass: 876.292229 g/mol
• Topological Polar Surface Area (TPSA): 184.00 Ų
• XlogP: 9.80
• Atomic LogP (AlogP): 8.45
• H-Bond Acceptor: 9
• H-Bond Donor: 5
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9752	97.52%
Caco-2	-	0.8533	85.33%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.5322	53.22%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7846	78.46%
OATP1B3 inhibitior	+	0.9042	90.42%
MATE1 inhibitior	-	0.8272	82.72%
OCT2 inhibitior	-	0.8322	83.22%
BSEP inhibitior	+	0.9717	97.17%
P-glycoprotein inhibitior	+	0.7666	76.66%
P-glycoprotein substrate	+	0.8017	80.17%
CYP3A4 substrate	+	0.7470	74.70%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8705	87.05%
CYP3A4 inhibition	+	0.5517	55.17%
CYP2C9 inhibition	-	0.6869	68.69%
CYP2C19 inhibition	-	0.6186	61.86%
CYP2D6 inhibition	-	0.8527	85.27%
CYP1A2 inhibition	-	0.6939	69.39%
CYP2C8 inhibition	+	0.8018	80.18%
CYP inhibitory promiscuity	+	0.5443	54.43%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.7900	79.00%
Carcinogenicity (trinary)	Danger	0.4496	44.96%
Eye corrosion	-	0.9843	98.43%
Eye irritation	-	0.9117	91.17%
Skin irritation	-	0.7225	72.25%
Skin corrosion	-	0.9190	91.90%
Ames mutagenesis	-	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3674	36.74%
Micronuclear	+	0.7600	76.00%
Hepatotoxicity	+	0.6500	65.00%
skin sensitisation	-	0.8331	83.31%
Respiratory toxicity	+	0.8444	84.44%
Reproductive toxicity	+	0.9778	97.78%
Mitochondrial toxicity	+	0.9250	92.50%
Nephrotoxicity	-	0.7284	72.84%
Acute Oral Toxicity (c)	III	0.5800	58.00%
Estrogen receptor binding	+	0.8465	84.65%
Androgen receptor binding	+	0.7463	74.63%
Thyroid receptor binding	+	0.5621	56.21%
Glucocorticoid receptor binding	+	0.7245	72.45%
Aromatase binding	+	0.6431	64.31%
PPAR gamma	+	0.7782	77.82%
Honey bee toxicity	-	0.6411	64.11%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5900	59.00%
Fish aquatic toxicity	+	0.9927	99.27%

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	99.45%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.34%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.30%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.40%	97.25%
CHEMBL221	P23219	Cyclooxygenase-1	97.27%	90.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.31%	97.09%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	94.08%	96.38%
CHEMBL4208	P20618	Proteasome component C5	92.77%	90.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.02%	95.56%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	90.87%	96.77%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	90.79%	95.64%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.33%	86.33%
CHEMBL2581	P07339	Cathepsin D	90.30%	98.95%
CHEMBL4361	Q07820	Induced myeloid leukemia cell differentiation protein Mcl-1	89.64%	95.52%
CHEMBL230	P35354	Cyclooxygenase-2	89.05%	89.63%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	87.78%	95.00%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	87.43%	83.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	86.80%	97.14%
CHEMBL3401	O75469	Pregnane X receptor	86.35%	94.73%
CHEMBL5255	O00206	Toll-like receptor 4	86.18%	92.50%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	85.40%	97.50%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	84.83%	93.03%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.54%	92.62%
CHEMBL340	P08684	Cytochrome P450 3A4	84.25%	91.19%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.31%	85.14%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.50%	93.56%
CHEMBL218	P21554	Cannabinoid CB1 receptor	82.16%	96.61%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.94%	96.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.68%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.59%	89.00%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	80.71%	96.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.61%	99.23%
CHEMBL2413	P32246	C-C chemokine receptor type 1	80.57%	89.50%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	80.21%	95.58%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 72666436
• LOTUS: LTS0124429
• wikiData: Q103817829