[(1S,2S)-2-(1,3-dioxo-6,7,8,9-tetrahydronaphtho[2,3-f]isoindol-2-yl)cyclohexyl] (14S)-14-methylhexadecanoate

Details

• Internal ID: 8d596116-24fd-49cb-9466-c8a7bbeb7537
• Taxonomy: Organoheterocyclic compounds > Isoindoles and derivatives > Isoindolines > Isoindolones > Phthalimides
• IUPAC Name: [(1S,2S)-2-(1,3-dioxo-6,7,8,9-tetrahydronaphtho[2,3-f]isoindol-2-yl)cyclohexyl] (14S)-14-methylhexadecanoate
• SMILES (Canonical): CCC(C)CCCCCCCCCCCCC(=O)OC1CCCCC1N2C(=O)C3=CC4=CC5=C(CCCC5)C=C4C=C3C2=O
• SMILES (Isomeric): CC[C@H](C)CCCCCCCCCCCCC(=O)O[C@H]1CCCC[C@@H]1N2C(=O)C3=CC4=CC5=C(CCCC5)C=C4C=C3C2=O
• InChI: InChI=1S/C39H55NO4/c1-3-28(2)18-12-10-8-6-4-5-7-9-11-13-23-37(41)44-36-22-17-16-21-35(36)40-38(42)33-26-31-24-29-19-14-15-20-30(29)25-32(31)27-34(33)39(40)43/h24-28,35-36H,3-23H2,1-2H3/t28-,35-,36-/m0/s1
• InChI Key: NWROHNCOOSPZRK-UVXHQIPUSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₉H₅₅NO₄
• Molecular Weight: 601.90 g/mol
• Exact Mass: 601.41310924 g/mol
• Topological Polar Surface Area (TPSA): 63.70 Ų
• XlogP: 12.30
• Atomic LogP (AlogP): 9.90
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 16

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9896	98.96%
Caco-2	-	0.7814	78.14%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Plasma membrane	0.5072	50.72%
OATP2B1 inhibitior	-	0.8584	85.84%
OATP1B1 inhibitior	+	0.8984	89.84%
OATP1B3 inhibitior	+	0.9284	92.84%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.6144	61.44%
BSEP inhibitior	+	0.9951	99.51%
P-glycoprotein inhibitior	+	0.7846	78.46%
P-glycoprotein substrate	+	0.5540	55.40%
CYP3A4 substrate	+	0.5956	59.56%
CYP2C9 substrate	-	0.6147	61.47%
CYP2D6 substrate	-	0.8420	84.20%
CYP3A4 inhibition	-	0.6053	60.53%
CYP2C9 inhibition	+	0.5397	53.97%
CYP2C19 inhibition	+	0.5185	51.85%
CYP2D6 inhibition	-	0.9202	92.02%
CYP1A2 inhibition	-	0.7804	78.04%
CYP2C8 inhibition	-	0.7418	74.18%
CYP inhibitory promiscuity	+	0.8145	81.45%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Non-required	0.6235	62.35%
Eye corrosion	-	0.9922	99.22%
Eye irritation	-	0.8942	89.42%
Skin irritation	-	0.8314	83.14%
Skin corrosion	-	0.9371	93.71%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3892	38.92%
Micronuclear	+	0.6200	62.00%
Hepatotoxicity	-	0.5949	59.49%
skin sensitisation	-	0.9109	91.09%
Respiratory toxicity	+	0.8111	81.11%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.8375	83.75%
Nephrotoxicity	-	0.7476	74.76%
Acute Oral Toxicity (c)	III	0.7459	74.59%
Estrogen receptor binding	+	0.7764	77.64%
Androgen receptor binding	+	0.7256	72.56%
Thyroid receptor binding	-	0.6387	63.87%
Glucocorticoid receptor binding	+	0.5742	57.42%
Aromatase binding	-	0.5463	54.63%
PPAR gamma	-	0.5301	53.01%
Honey bee toxicity	-	0.9452	94.52%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5800	58.00%
Fish aquatic toxicity	+	0.9952	99.52%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.47%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.65%	96.09%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	94.92%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.19%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.30%	91.11%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	91.64%	96.38%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.87%	97.25%
CHEMBL230	P35354	Cyclooxygenase-2	90.16%	89.63%
CHEMBL5255	O00206	Toll-like receptor 4	89.78%	92.50%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	88.85%	93.03%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	88.49%	96.25%
CHEMBL3359	P21462	Formyl peptide receptor 1	87.52%	93.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.83%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.65%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.26%	94.45%
CHEMBL4835	P00338	L-lactate dehydrogenase A chain	85.21%	95.34%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.88%	97.09%
CHEMBL340	P08684	Cytochrome P450 3A4	84.61%	91.19%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	84.31%	100.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.46%	92.62%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	83.32%	82.69%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.31%	99.23%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.00%	96.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.89%	95.56%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	81.27%	98.33%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	81.01%	97.50%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.81%	93.00%
CHEMBL4581	P52732	Kinesin-like protein 1	80.12%	93.18%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163016763
• LOTUS: LTS0180917
• wikiData: Q105186776