N-[3,4-dihydroxy-3-[7-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-7-oxohepta-1,3,5-trienyl]-6-oxocyclohexen-1-yl]-4,6-dimethyldeca-2,4-dienamide

Details

• Internal ID: ae09bd88-9cb9-418e-a82b-ef2ca0063a82
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones
• IUPAC Name: N-[3,4-dihydroxy-3-[7-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-7-oxohepta-1,3,5-trienyl]-6-oxocyclohexen-1-yl]-4,6-dimethyldeca-2,4-dienamide
• SMILES (Canonical): CCCCC(C)C=C(C)C=CC(=O)NC1=CC(C(CC1=O)O)(C=CC=CC=CC(=O)NC2=C(CCC2=O)O)O
• SMILES (Isomeric): CCCCC(C)C=C(C)C=CC(=O)NC1=CC(C(CC1=O)O)(C=CC=CC=CC(=O)NC2=C(CCC2=O)O)O
• InChI: InChI=1S/C30H38N2O7/c1-4-5-10-20(2)17-21(3)12-15-28(38)31-22-19-30(39,26(36)18-25(22)35)16-9-7-6-8-11-27(37)32-29-23(33)13-14-24(29)34/h6-9,11-12,15-17,19-20,26,33,36,39H,4-5,10,13-14,18H2,1-3H3,(H,31,38)(H,32,37)
• InChI Key: WDPVYGCEBGDANZ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₃₈N₂O₇
• Molecular Weight: 538.60 g/mol
• Exact Mass: 538.26790156 g/mol
• Topological Polar Surface Area (TPSA): 153.00 Ų
• XlogP: 3.30
• Atomic LogP (AlogP): 3.30
• H-Bond Acceptor: 7
• H-Bond Donor: 5
• Rotatable Bonds: 12

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7764	77.64%
Caco-2	-	0.8531	85.31%
Blood Brain Barrier	-	0.5351	53.51%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.7415	74.15%
OATP2B1 inhibitior	+	0.7171	71.71%
OATP1B1 inhibitior	+	0.8684	86.84%
OATP1B3 inhibitior	+	0.9340	93.40%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8322	83.22%
BSEP inhibitior	+	0.9566	95.66%
P-glycoprotein inhibitior	+	0.7582	75.82%
P-glycoprotein substrate	+	0.6960	69.60%
CYP3A4 substrate	+	0.6872	68.72%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8846	88.46%
CYP3A4 inhibition	-	0.7556	75.56%
CYP2C9 inhibition	-	0.7592	75.92%
CYP2C19 inhibition	-	0.7259	72.59%
CYP2D6 inhibition	-	0.9089	90.89%
CYP1A2 inhibition	-	0.8456	84.56%
CYP2C8 inhibition	+	0.5000	50.00%
CYP inhibitory promiscuity	-	0.6862	68.62%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6337	63.37%
Eye corrosion	-	0.9882	98.82%
Eye irritation	-	0.9476	94.76%
Skin irritation	-	0.7350	73.50%
Skin corrosion	-	0.9255	92.55%
Ames mutagenesis	-	0.6537	65.37%
Human Ether-a-go-go-Related Gene inhibition	+	0.8042	80.42%
Micronuclear	+	0.7000	70.00%
Hepatotoxicity	-	0.5000	50.00%
skin sensitisation	-	0.8300	83.00%
Respiratory toxicity	+	0.8111	81.11%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	+	0.8750	87.50%
Nephrotoxicity	+	0.4621	46.21%
Acute Oral Toxicity (c)	III	0.5591	55.91%
Estrogen receptor binding	+	0.7533	75.33%
Androgen receptor binding	+	0.6782	67.82%
Thyroid receptor binding	+	0.5749	57.49%
Glucocorticoid receptor binding	+	0.7448	74.48%
Aromatase binding	+	0.5744	57.44%
PPAR gamma	+	0.7062	70.62%
Honey bee toxicity	-	0.8218	82.18%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.6200	62.00%
Fish aquatic toxicity	+	0.8423	84.23%

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	97.71%	91.11%
CHEMBL2581	P07339	Cathepsin D	97.51%	98.95%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	94.85%	90.71%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.63%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.51%	96.09%
CHEMBL299	P17252	Protein kinase C alpha	93.50%	98.03%
CHEMBL221	P23219	Cyclooxygenase-1	92.71%	90.17%
CHEMBL340	P08684	Cytochrome P450 3A4	92.02%	91.19%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.35%	99.17%
CHEMBL3359	P21462	Formyl peptide receptor 1	88.71%	93.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.35%	89.00%
CHEMBL3437	Q16853	Amine oxidase, copper containing	87.61%	94.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.67%	97.25%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	84.21%	100.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.12%	94.33%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	83.46%	96.90%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.43%	100.00%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	82.82%	89.34%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.46%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.17%	99.23%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.12%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 85071042
• LOTUS: LTS0219593
• wikiData: Q104200131