N-[3-hydroxy-1-(4-hydroxyphenyl)-5-[[1-[[3-[(4-hydroxyphenyl)methyl]-4-methyl-2,5,8-trioxo-6-propan-2-yl-1-oxa-4,7-diazacyclododec-9-en-11-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentan-2-yl]dec-3-enamide

Details

• Internal ID: 2ebc1067-1fef-4b3e-ac40-e8a920c69a99
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
• IUPAC Name: N-[3-hydroxy-1-(4-hydroxyphenyl)-5-[[1-[[3-[(4-hydroxyphenyl)methyl]-4-methyl-2,5,8-trioxo-6-propan-2-yl-1-oxa-4,7-diazacyclododec-9-en-11-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentan-2-yl]dec-3-enamide
• SMILES (Canonical): CCCCCCC=CCC(=O)NC(CC1=CC=C(C=C1)O)C(CC(=O)NC(C(C)C)C(=O)NC2COC(=O)C(N(C(=O)C(NC(=O)C=C2)C(C)C)C)CC3=CC=C(C=C3)O)O
• SMILES (Isomeric): CCCCCCC=CCC(=O)NC(CC1=CC=C(C=C1)O)C(CC(=O)NC(C(C)C)C(=O)NC2COC(=O)C(N(C(=O)C(NC(=O)C=C2)C(C)C)C)CC3=CC=C(C=C3)O)O
• InChI: InChI=1S/C46H65N5O10/c1-7-8-9-10-11-12-13-14-39(55)48-36(25-31-15-20-34(52)21-16-31)38(54)27-41(57)50-42(29(2)3)44(58)47-33-19-24-40(56)49-43(30(4)5)45(59)51(6)37(46(60)61-28-33)26-32-17-22-35(53)23-18-32/h12-13,15-24,29-30,33,36-38,42-43,52-54H,7-11,14,25-28H2,1-6H3,(H,47,58)(H,48,55)(H,49,56)(H,50,57)
• InChI Key: UBZNAKXZNUCQQB-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₆H₆₅N₅O₁₀
• Molecular Weight: 848.00 g/mol
• Exact Mass: 847.47314329 g/mol
• Topological Polar Surface Area (TPSA): 224.00 Ų
• XlogP: 6.00
• Atomic LogP (AlogP): 3.74
• H-Bond Acceptor: 10
• H-Bond Donor: 7
• Rotatable Bonds: 20

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8494	84.94%
Caco-2	-	0.8653	86.53%
Blood Brain Barrier	-	0.9250	92.50%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.5131	51.31%
OATP2B1 inhibitior	-	0.7056	70.56%
OATP1B1 inhibitior	+	0.7955	79.55%
OATP1B3 inhibitior	+	0.8740	87.40%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.9087	90.87%
P-glycoprotein inhibitior	+	0.7456	74.56%
P-glycoprotein substrate	+	0.8632	86.32%
CYP3A4 substrate	+	0.7311	73.11%
CYP2C9 substrate	-	0.8171	81.71%
CYP2D6 substrate	-	0.8709	87.09%
CYP3A4 inhibition	+	0.9468	94.68%
CYP2C9 inhibition	-	0.8677	86.77%
CYP2C19 inhibition	-	0.8207	82.07%
CYP2D6 inhibition	-	0.8702	87.02%
CYP1A2 inhibition	-	0.9092	90.92%
CYP2C8 inhibition	+	0.7439	74.39%
CYP inhibitory promiscuity	-	0.8871	88.71%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8400	84.00%
Carcinogenicity (trinary)	Non-required	0.6296	62.96%
Eye corrosion	-	0.9882	98.82%
Eye irritation	-	0.9090	90.90%
Skin irritation	-	0.7887	78.87%
Skin corrosion	-	0.9321	93.21%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7392	73.92%
Micronuclear	+	0.8700	87.00%
Hepatotoxicity	-	0.5914	59.14%
skin sensitisation	-	0.8771	87.71%
Respiratory toxicity	+	0.7889	78.89%
Reproductive toxicity	+	0.8667	86.67%
Mitochondrial toxicity	+	0.9375	93.75%
Nephrotoxicity	-	0.6455	64.55%
Acute Oral Toxicity (c)	III	0.7029	70.29%
Estrogen receptor binding	+	0.8432	84.32%
Androgen receptor binding	+	0.7418	74.18%
Thyroid receptor binding	+	0.5614	56.14%
Glucocorticoid receptor binding	+	0.6846	68.46%
Aromatase binding	+	0.5483	54.83%
PPAR gamma	+	0.7956	79.56%
Honey bee toxicity	-	0.7941	79.41%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.7015	70.15%
Fish aquatic toxicity	+	0.9856	98.56%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.99%	98.95%
CHEMBL5103	Q969S8	Histone deacetylase 10	99.07%	90.08%
CHEMBL3891	P07384	Calpain 1	98.42%	93.04%
CHEMBL3060	Q9Y345	Glycine transporter 2	98.38%	99.17%
CHEMBL4072	P07858	Cathepsin B	98.37%	93.67%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.51%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.16%	94.45%
CHEMBL4588	P22894	Matrix metalloproteinase 8	95.71%	94.66%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.22%	91.11%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	94.08%	93.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	92.74%	90.71%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	91.85%	97.29%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	91.62%	89.67%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	90.46%	93.10%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.41%	89.00%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	89.71%	92.86%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	89.69%	95.89%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.09%	97.25%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	89.05%	92.08%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	87.98%	96.90%
CHEMBL3310	Q96DB2	Histone deacetylase 11	87.08%	88.56%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	86.85%	100.00%
CHEMBL2514	O95665	Neurotensin receptor 2	86.50%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.48%	93.56%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	86.46%	85.00%
CHEMBL4361	Q07820	Induced myeloid leukemia cell differentiation protein Mcl-1	86.21%	95.52%
CHEMBL1781	P11387	DNA topoisomerase I	85.78%	97.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.06%	95.56%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.81%	95.50%
CHEMBL236	P41143	Delta opioid receptor	82.80%	99.35%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	82.72%	89.33%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	82.35%	97.50%
CHEMBL2413	P32246	C-C chemokine receptor type 1	82.16%	89.50%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.72%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.81%	95.89%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	80.56%	96.37%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 85049050
• LOTUS: LTS0101953
• wikiData: Q104198040