12-(Hydroxymethyl)-22-[[4-(5-methoxypentan-2-ylidene)-2-(2-methylpropyl)oxolan-3-ylidene]methyl]-8,12-dimethyl-17-(2-methylpropyl)-10,14,19,24-tetraoxa-23,25-diazatetracyclo[19.2.1.12,5.09,13]pentacosa-1(23),2,4,7-tetraene-11,15,18-trione

Details

• Internal ID: fe742fda-bb65-4cca-9c68-70ab5a24a3e5
• Taxonomy: Phenylpropanoids and polyketides > Macrolides and analogues
• IUPAC Name: 12-(hydroxymethyl)-22-[[4-(5-methoxypentan-2-ylidene)-2-(2-methylpropyl)oxolan-3-ylidene]methyl]-8,12-dimethyl-17-(2-methylpropyl)-10,14,19,24-tetraoxa-23,25-diazatetracyclo[19.2.1.12,5.09,13]pentacosa-1(23),2,4,7-tetraene-11,15,18-trione
• SMILES (Canonical): CC1=CCC2=CC=C(N2)C3=NC(C(O3)COC(=O)C(CC(=O)OC4C1OC(=O)C4(C)CO)CC(C)C)C=C5C(OCC5=C(C)CCCOC)CC(C)C
• SMILES (Isomeric): CC1=CCC2=CC=C(N2)C3=NC(C(O3)COC(=O)C(CC(=O)OC4C1OC(=O)C4(C)CO)CC(C)C)C=C5C(OCC5=C(C)CCCOC)CC(C)C
• InChI: InChI=1S/C41H58N2O10/c1-23(2)16-27-18-35(45)52-37-36(53-40(47)41(37,7)22-44)26(6)11-12-28-13-14-31(42-28)38-43-32(34(51-38)21-50-39(27)46)19-29-30(25(5)10-9-15-48-8)20-49-33(29)17-24(3)4/h11,13-14,19,23-24,27,32-34,36-37,42,44H,9-10,12,15-18,20-22H2,1-8H3
• InChI Key: KPUUXWUEEITCMH-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₄₁H₅₈N₂O₁₀
• Molecular Weight: 738.90 g/mol
• Exact Mass: 738.40914605 g/mol
• Topological Polar Surface Area (TPSA): 155.00 Ų
• XlogP: 5.20
• Atomic LogP (AlogP): 5.58
• H-Bond Acceptor: 11
• H-Bond Donor: 2
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9277	92.77%
Caco-2	-	0.8351	83.51%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.4782	47.82%
OATP2B1 inhibitior	-	0.7109	71.09%
OATP1B1 inhibitior	+	0.8318	83.18%
OATP1B3 inhibitior	+	0.9285	92.85%
MATE1 inhibitior	-	0.8812	88.12%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.9846	98.46%
P-glycoprotein inhibitior	+	0.8266	82.66%
P-glycoprotein substrate	+	0.8181	81.81%
CYP3A4 substrate	+	0.7426	74.26%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8573	85.73%
CYP3A4 inhibition	-	0.7299	72.99%
CYP2C9 inhibition	-	0.8535	85.35%
CYP2C19 inhibition	-	0.8375	83.75%
CYP2D6 inhibition	-	0.9149	91.49%
CYP1A2 inhibition	-	0.8092	80.92%
CYP2C8 inhibition	+	0.7874	78.74%
CYP inhibitory promiscuity	-	0.9675	96.75%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.8200	82.00%
Carcinogenicity (trinary)	Non-required	0.4683	46.83%
Eye corrosion	-	0.9840	98.40%
Eye irritation	-	0.9215	92.15%
Skin irritation	-	0.7487	74.87%
Skin corrosion	-	0.9163	91.63%
Ames mutagenesis	-	0.5537	55.37%
Human Ether-a-go-go-Related Gene inhibition	+	0.6689	66.89%
Micronuclear	+	0.6400	64.00%
Hepatotoxicity	+	0.7021	70.21%
skin sensitisation	-	0.8057	80.57%
Respiratory toxicity	+	0.7667	76.67%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	-	0.6353	63.53%
Acute Oral Toxicity (c)	III	0.6046	60.46%
Estrogen receptor binding	+	0.8363	83.63%
Androgen receptor binding	+	0.7505	75.05%
Thyroid receptor binding	+	0.5714	57.14%
Glucocorticoid receptor binding	+	0.7675	76.75%
Aromatase binding	+	0.6719	67.19%
PPAR gamma	+	0.7507	75.07%
Honey bee toxicity	-	0.6773	67.73%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.6460	64.60%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	99.69%	97.25%
CHEMBL2581	P07339	Cathepsin D	97.92%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.87%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.84%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.64%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.01%	95.56%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	92.81%	91.71%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	91.89%	89.67%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	91.79%	89.44%
CHEMBL1937	Q92769	Histone deacetylase 2	91.42%	94.75%
CHEMBL4145	Q9UKV0	Histone deacetylase 9	91.15%	85.49%
CHEMBL255	P29275	Adenosine A2b receptor	90.97%	98.59%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.76%	86.33%
CHEMBL5103	Q969S8	Histone deacetylase 10	90.64%	90.08%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	90.32%	85.94%
CHEMBL3401	O75469	Pregnane X receptor	89.65%	94.73%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.55%	99.23%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.46%	100.00%
CHEMBL1907	P15144	Aminopeptidase N	89.06%	93.31%
CHEMBL3359	P21462	Formyl peptide receptor 1	88.12%	93.56%
CHEMBL2535	P11166	Glucose transporter	88.04%	98.75%
CHEMBL2996	Q05655	Protein kinase C delta	87.46%	97.79%
CHEMBL3310	Q96DB2	Histone deacetylase 11	87.12%	88.56%
CHEMBL5979	P05186	Alkaline phosphatase, tissue-nonspecific isozyme	86.40%	85.40%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.80%	99.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.66%	96.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	85.54%	96.77%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.88%	95.89%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	84.55%	100.00%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	84.29%	92.88%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.94%	97.09%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.21%	92.62%
CHEMBL202	P00374	Dihydrofolate reductase	82.45%	89.92%
CHEMBL5028	O14672	ADAM10	82.26%	97.50%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.05%	96.90%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.87%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 73792476
• LOTUS: LTS0038650
• wikiData: Q104170503