N-[6,9-bis(2-amino-2-oxoethyl)-3-butan-2-yl-16-methyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]-11-(4-hydroxyphenyl)undeca-2,4,6,8,10-pentaenamide

Details

• Internal ID: 3459be37-ca91-4099-99a6-487d046b976c
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
• IUPAC Name: N-[6,9-bis(2-amino-2-oxoethyl)-3-butan-2-yl-16-methyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]-11-(4-hydroxyphenyl)undeca-2,4,6,8,10-pentaenamide
• SMILES (Canonical): CCC(C)C1C(=O)OC(C(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CC(=O)N)CC(=O)N)C(C)C)NC(=O)C=CC=CC=CC=CC=CC2=CC=C(C=C2)O)C
• SMILES (Isomeric): CCC(C)C1C(=O)OC(C(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CC(=O)N)CC(=O)N)C(C)C)NC(=O)C=CC=CC=CC=CC=CC2=CC=C(C=C2)O)C
• InChI: InChI=1S/C40H53N7O10/c1-6-24(4)34-40(56)57-25(5)35(45-32(51)16-14-12-10-8-7-9-11-13-15-26-17-19-27(48)20-18-26)39(55)46-33(23(2)3)38(54)44-28(21-30(41)49)36(52)43-29(22-31(42)50)37(53)47-34/h7-20,23-25,28-29,33-35,48H,6,21-22H2,1-5H3,(H2,41,49)(H2,42,50)(H,43,52)(H,44,54)(H,45,51)(H,46,55)(H,47,53)
• InChI Key: NRENFEWSRZCNTG-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₀H₅₃N₇O₁₀
• Molecular Weight: 791.90 g/mol
• Exact Mass: 791.38539091 g/mol
• Topological Polar Surface Area (TPSA): 278.00 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 0.45
• H-Bond Acceptor: 10
• H-Bond Donor: 8
• Rotatable Bonds: 14

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8647	86.47%
Caco-2	-	0.8681	86.81%
Blood Brain Barrier	-	0.8250	82.50%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.3721	37.21%
OATP2B1 inhibitior	+	0.5732	57.32%
OATP1B1 inhibitior	+	0.7993	79.93%
OATP1B3 inhibitior	+	0.9232	92.32%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.9568	95.68%
BSEP inhibitior	+	0.9603	96.03%
P-glycoprotein inhibitior	+	0.7618	76.18%
P-glycoprotein substrate	+	0.8024	80.24%
CYP3A4 substrate	+	0.6439	64.39%
CYP2C9 substrate	-	0.6282	62.82%
CYP2D6 substrate	-	0.8750	87.50%
CYP3A4 inhibition	-	0.5682	56.82%
CYP2C9 inhibition	-	0.8834	88.34%
CYP2C19 inhibition	-	0.8632	86.32%
CYP2D6 inhibition	-	0.9396	93.96%
CYP1A2 inhibition	-	0.9000	90.00%
CYP2C8 inhibition	+	0.6608	66.08%
CYP inhibitory promiscuity	-	0.9595	95.95%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7711	77.11%
Carcinogenicity (trinary)	Non-required	0.6048	60.48%
Eye corrosion	-	0.9897	98.97%
Eye irritation	-	0.9112	91.12%
Skin irritation	-	0.8059	80.59%
Skin corrosion	-	0.9415	94.15%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4284	42.84%
Micronuclear	+	0.8800	88.00%
Hepatotoxicity	-	0.5125	51.25%
skin sensitisation	-	0.8387	83.87%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	-	0.6985	69.85%
Acute Oral Toxicity (c)	III	0.6266	62.66%
Estrogen receptor binding	+	0.8042	80.42%
Androgen receptor binding	+	0.7439	74.39%
Thyroid receptor binding	+	0.6323	63.23%
Glucocorticoid receptor binding	+	0.6977	69.77%
Aromatase binding	+	0.5600	56.00%
PPAR gamma	+	0.7552	75.52%
Honey bee toxicity	-	0.7988	79.88%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	+	0.7448	74.48%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.88%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.43%	91.11%
CHEMBL2581	P07339	Cathepsin D	93.03%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.15%	95.56%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	90.36%	96.47%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.17%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.10%	89.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.31%	99.17%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	86.81%	83.10%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.32%	90.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.65%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.73%	94.45%
CHEMBL1949	P62937	Cyclophilin A	84.03%	98.57%
CHEMBL3401	O75469	Pregnane X receptor	83.62%	94.73%
CHEMBL255	P29275	Adenosine A2b receptor	81.07%	98.59%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	80.04%	94.80%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162816590
• LOTUS: LTS0232324
• wikiData: Q104179931