3-hydroxy-N-[6-hydroxy-9-(8-hydroxy-5,7-dimethyl-3,6-dioxo-2-oxa-5-azaspiro[3.4]octan-8-yl)-9-methoxy-7-methylnona-2,4-dienyl]-2,2,4-trimethyl-10-(1,3-oxazol-5-yl)deca-4,6,8-trienamide

Details

• Internal ID: 137d6c74-ff80-4f5f-b55f-7b6722f1362a
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives
• IUPAC Name: 3-hydroxy-N-[6-hydroxy-9-(8-hydroxy-5,7-dimethyl-3,6-dioxo-2-oxa-5-azaspiro[3.4]octan-8-yl)-9-methoxy-7-methylnona-2,4-dienyl]-2,2,4-trimethyl-10-(1,3-oxazol-5-yl)deca-4,6,8-trienamide
• SMILES (Canonical): CC1C(=O)N(C2(C1(C(CC(C)C(C=CC=CCNC(=O)C(C)(C)C(C(=CC=CC=CCC3=CN=CO3)C)O)O)OC)O)COC2=O)C
• SMILES (Isomeric): CC1C(=O)N(C2(C1(C(CC(C)C(C=CC=CCNC(=O)C(C)(C)C(C(=CC=CC=CCC3=CN=CO3)C)O)O)OC)O)COC2=O)C
• InChI: InChI=1S/C35H49N3O9/c1-23(15-11-8-9-12-16-26-20-36-22-47-26)29(40)33(4,5)31(42)37-18-14-10-13-17-27(39)24(2)19-28(45-7)35(44)25(3)30(41)38(6)34(35)21-46-32(34)43/h8-15,17,20,22,24-25,27-29,39-40,44H,16,18-19,21H2,1-7H3,(H,37,42)
• InChI Key: ZZNSFVQRQDZGGX-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₄₉N₃O₉
• Molecular Weight: 655.80 g/mol
• Exact Mass: 655.34688015 g/mol
• Topological Polar Surface Area (TPSA): 172.00 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): 2.43
• H-Bond Acceptor: 10
• H-Bond Donor: 4
• Rotatable Bonds: 16

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6381	63.81%
Caco-2	-	0.8461	84.61%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Lysosomes	0.3991	39.91%
OATP2B1 inhibitior	+	0.7178	71.78%
OATP1B1 inhibitior	+	0.8425	84.25%
OATP1B3 inhibitior	+	0.9230	92.30%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.9691	96.91%
P-glycoprotein inhibitior	+	0.7800	78.00%
P-glycoprotein substrate	+	0.8127	81.27%
CYP3A4 substrate	+	0.7061	70.61%
CYP2C9 substrate	-	0.8056	80.56%
CYP2D6 substrate	-	0.8773	87.73%
CYP3A4 inhibition	-	0.9639	96.39%
CYP2C9 inhibition	-	0.8173	81.73%
CYP2C19 inhibition	-	0.7687	76.87%
CYP2D6 inhibition	-	0.9012	90.12%
CYP1A2 inhibition	-	0.8234	82.34%
CYP2C8 inhibition	+	0.6290	62.90%
CYP inhibitory promiscuity	-	0.9382	93.82%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7700	77.00%
Carcinogenicity (trinary)	Non-required	0.4607	46.07%
Eye corrosion	-	0.9834	98.34%
Eye irritation	-	0.9222	92.22%
Skin irritation	-	0.7571	75.71%
Skin corrosion	-	0.9197	91.97%
Ames mutagenesis	+	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7139	71.39%
Micronuclear	+	0.7400	74.00%
Hepatotoxicity	+	0.6431	64.31%
skin sensitisation	-	0.8392	83.92%
Respiratory toxicity	+	0.7778	77.78%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.8625	86.25%
Nephrotoxicity	-	0.6778	67.78%
Acute Oral Toxicity (c)	III	0.5857	58.57%
Estrogen receptor binding	+	0.7911	79.11%
Androgen receptor binding	+	0.7177	71.77%
Thyroid receptor binding	+	0.6514	65.14%
Glucocorticoid receptor binding	+	0.7087	70.87%
Aromatase binding	+	0.5661	56.61%
PPAR gamma	+	0.7168	71.68%
Honey bee toxicity	-	0.6823	68.23%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.6700	67.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.68%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.56%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.47%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.39%	85.14%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	96.21%	95.71%
CHEMBL255	P29275	Adenosine A2b receptor	94.44%	98.59%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	91.27%	89.34%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.69%	94.45%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	90.49%	97.47%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	89.73%	96.77%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	89.52%	96.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	89.28%	91.07%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.13%	91.11%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	88.38%	96.90%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.19%	89.00%
CHEMBL332	P03956	Matrix metalloproteinase-1	86.49%	94.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.43%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.99%	99.23%
CHEMBL5028	O14672	ADAM10	83.63%	97.50%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	83.63%	96.25%
CHEMBL4073	P09237	Matrix metalloproteinase 7	83.54%	97.56%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.31%	97.14%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	82.71%	98.33%
CHEMBL2007625	O75874	Isocitrate dehydrogenase [NADP] cytoplasmic	82.49%	99.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.21%	90.71%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.13%	100.00%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	81.97%	100.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	81.96%	96.47%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.84%	100.00%
CHEMBL5103	Q969S8	Histone deacetylase 10	81.11%	90.08%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	81.03%	95.71%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.56%	94.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 72739763
• LOTUS: LTS0190027
• wikiData: Q104202962