12-(Hydroxymethyl)-22-[[4-(5-methoxypent-3-en-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),2,4,7,16-pentaene-11,15,18-trione

Details

• Internal ID: 7d3aae82-d36d-429a-8376-6add75bc765b
• Taxonomy: Phenylpropanoids and polyketides > Macrolides and analogues
• IUPAC Name: 12-(hydroxymethyl)-22-[[4-(5-methoxypent-3-en-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),2,4,7,16-pentaene-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)C=CCOC)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)C=CCOC)CC(C)C
• InChI: InChI=1S/C41H54N2O10/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/h9-11,13-14,18-19,23-24,32-34,36-37,42,44H,12,15-17,20-22H2,1-8H3
• InChI Key: SRCDTOUUBIJABY-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₁H₅₄N₂O₁₀
• Molecular Weight: 734.90 g/mol
• Exact Mass: 734.37784592 g/mol
• Topological Polar Surface Area (TPSA): 155.00 Ų
• XlogP: 5.30
• Atomic LogP (AlogP): 5.27
• H-Bond Acceptor: 11
• H-Bond Donor: 2
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9280	92.80%
Caco-2	-	0.8296	82.96%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.4093	40.93%
OATP2B1 inhibitior	+	0.5724	57.24%
OATP1B1 inhibitior	+	0.8281	82.81%
OATP1B3 inhibitior	+	0.9296	92.96%
MATE1 inhibitior	-	0.8812	88.12%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.9940	99.40%
P-glycoprotein inhibitior	+	0.8481	84.81%
P-glycoprotein substrate	+	0.8033	80.33%
CYP3A4 substrate	+	0.7351	73.51%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8781	87.81%
CYP3A4 inhibition	-	0.8588	85.88%
CYP2C9 inhibition	-	0.8570	85.70%
CYP2C19 inhibition	-	0.8414	84.14%
CYP2D6 inhibition	-	0.9098	90.98%
CYP1A2 inhibition	-	0.8059	80.59%
CYP2C8 inhibition	+	0.8068	80.68%
CYP inhibitory promiscuity	-	0.9651	96.51%
UGT catelyzed	+	1.0000	100.00%
Carcinogenicity (binary)	-	0.7800	78.00%
Carcinogenicity (trinary)	Non-required	0.4870	48.70%
Eye corrosion	-	0.9834	98.34%
Eye irritation	-	0.9232	92.32%
Skin irritation	-	0.7549	75.49%
Skin corrosion	-	0.9203	92.03%
Ames mutagenesis	+	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7281	72.81%
Micronuclear	+	0.6500	65.00%
Hepatotoxicity	+	0.7146	71.46%
skin sensitisation	-	0.8028	80.28%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	+	0.4912	49.12%
Acute Oral Toxicity (c)	III	0.5938	59.38%
Estrogen receptor binding	+	0.8319	83.19%
Androgen receptor binding	+	0.7303	73.03%
Thyroid receptor binding	+	0.6041	60.41%
Glucocorticoid receptor binding	+	0.7784	77.84%
Aromatase binding	+	0.6603	66.03%
PPAR gamma	+	0.7752	77.52%
Honey bee toxicity	-	0.6801	68.01%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	+	0.7081	70.81%

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	99.35%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.13%	94.45%
CHEMBL2581	P07339	Cathepsin D	97.52%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.76%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.28%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.61%	86.33%
CHEMBL204	P00734	Thrombin	93.22%	96.01%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.62%	95.56%
CHEMBL2535	P11166	Glucose transporter	90.76%	98.75%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	90.47%	93.40%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.36%	85.14%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.36%	100.00%
CHEMBL255	P29275	Adenosine A2b receptor	89.65%	98.59%
CHEMBL4145	Q9UKV0	Histone deacetylase 9	89.65%	85.49%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.81%	99.23%
CHEMBL3401	O75469	Pregnane X receptor	88.14%	94.73%
CHEMBL1937	Q92769	Histone deacetylase 2	88.03%	94.75%
CHEMBL5103	Q969S8	Histone deacetylase 10	87.63%	90.08%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	87.53%	94.80%
CHEMBL3492	P49721	Proteasome Macropain subunit	87.23%	90.24%
CHEMBL3310	Q96DB2	Histone deacetylase 11	86.94%	88.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.69%	97.09%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	86.07%	89.44%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	85.53%	89.67%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.05%	96.00%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	83.25%	91.71%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.77%	95.89%
CHEMBL2964	P36507	Dual specificity mitogen-activated protein kinase kinase 2	82.40%	80.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.78%	92.62%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.15%	99.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 73808146
• LOTUS: LTS0035286
• wikiData: Q104197557