CID 9874956

Details

• Internal ID: 888907c1-2fd0-4b87-9a0a-c96cbbbc9149
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
• IUPAC Name: (2E,4E,9E)-N-[(E)-3-[(5-benzyl-14,14-dimethyl-3,6,9,15-tetraoxo-1,4,7,10,13-pentazabicyclo[10.2.1]pentadecan-8-yl)methylamino]-3-oxoprop-1-enyl]-13-hydroxytetradeca-2,4,9-trienamide
• SMILES (Canonical): CC(CCC=CCCCC=CC=CC(=O)NC=CC(=O)NCC1C(=O)NCC2C(=O)N(CC(=O)NC(C(=O)N1)CC3=CC=CC=C3)C(N2)(C)C)O
• SMILES (Isomeric): CC(CC/C=C/CCC/C=C/C=C/C(=O)N/C=C/C(=O)NCC1C(=O)NCC2C(=O)N(CC(=O)NC(C(=O)N1)CC3=CC=CC=C3)C(N2)(C)C)O
• InChI: InChI=1S/C37H51N7O7/c1-26(45)16-12-9-7-5-4-6-8-10-15-19-31(46)38-21-20-32(47)39-23-29-34(49)40-24-30-36(51)44(37(2,3)43-30)25-33(48)41-28(35(50)42-29)22-27-17-13-11-14-18-27/h7-11,13-15,17-21,26,28-30,43,45H,4-6,12,16,22-25H2,1-3H3,(H,38,46)(H,39,47)(H,40,49)(H,41,48)(H,42,50)/b9-7+,10-8+,19-15+,21-20+
• InChI Key: HEQUMWPCRPDUAA-ABYMUAOKSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₇H₅₁N₇O₇
• Molecular Weight: 705.80 g/mol
• Exact Mass: 705.38499699 g/mol
• Topological Polar Surface Area (TPSA): 198.00 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 0.61
• H-Bond Acceptor: 8
• H-Bond Donor: 7
• Rotatable Bonds: 15

Synonyms

• (2E,4E,9E)-N-[(E)-3-[(5-benzyl-14,14-dimethyl-3,6,9,15-tetraoxo-1,4,7,10,13-pentazabicyclo[10.2.1]pentadecan-8-yl)methylamino]-3-oxoprop-1-enyl]-13-hydroxytetradeca-2,4,9-trienamide

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8978	89.78%
Caco-2	-	0.8724	87.24%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.6524	65.24%
OATP2B1 inhibitior	+	0.5637	56.37%
OATP1B1 inhibitior	+	0.8162	81.62%
OATP1B3 inhibitior	+	0.9274	92.74%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.9749	97.49%
P-glycoprotein inhibitior	+	0.7406	74.06%
P-glycoprotein substrate	+	0.8462	84.62%
CYP3A4 substrate	+	0.7308	73.08%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8677	86.77%
CYP3A4 inhibition	-	0.8711	87.11%
CYP2C9 inhibition	-	0.7587	75.87%
CYP2C19 inhibition	-	0.7810	78.10%
CYP2D6 inhibition	-	0.9160	91.60%
CYP1A2 inhibition	-	0.9102	91.02%
CYP2C8 inhibition	+	0.6632	66.32%
CYP inhibitory promiscuity	-	0.8240	82.40%
UGT catelyzed	+	1.0000	100.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.6341	63.41%
Eye corrosion	-	0.9880	98.80%
Eye irritation	-	0.9208	92.08%
Skin irritation	-	0.7626	76.26%
Skin corrosion	-	0.9119	91.19%
Ames mutagenesis	-	0.5637	56.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.4596	45.96%
Micronuclear	+	0.8000	80.00%
Hepatotoxicity	-	0.6375	63.75%
skin sensitisation	-	0.8595	85.95%
Respiratory toxicity	+	0.7889	78.89%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.9625	96.25%
Nephrotoxicity	-	0.6343	63.43%
Acute Oral Toxicity (c)	III	0.6119	61.19%
Estrogen receptor binding	+	0.8030	80.30%
Androgen receptor binding	+	0.6873	68.73%
Thyroid receptor binding	+	0.6007	60.07%
Glucocorticoid receptor binding	+	0.7037	70.37%
Aromatase binding	+	0.5358	53.58%
PPAR gamma	+	0.7720	77.20%
Honey bee toxicity	-	0.7772	77.72%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.8354	83.54%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.82%	98.95%
CHEMBL4040	P28482	MAP kinase ERK2	99.81%	83.82%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.23%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.93%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.98%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.64%	95.56%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	90.06%	97.64%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.87%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.45%	89.00%
CHEMBL2327	P21452	Neurokinin 2 receptor	88.68%	98.89%
CHEMBL222	P23975	Norepinephrine transporter	86.76%	96.06%
CHEMBL1937	Q92769	Histone deacetylase 2	86.38%	94.75%
CHEMBL236	P41143	Delta opioid receptor	86.08%	99.35%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	85.48%	93.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.14%	99.23%
CHEMBL4227	P25090	Lipoxin A4 receptor	84.72%	100.00%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	84.37%	96.25%
CHEMBL3401	O75469	Pregnane X receptor	83.30%	94.73%
CHEMBL255	P29275	Adenosine A2b receptor	83.13%	98.59%
CHEMBL5103	Q969S8	Histone deacetylase 10	82.75%	90.08%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	82.34%	82.38%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.82%	99.17%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.31%	95.89%
CHEMBL3524	P56524	Histone deacetylase 4	81.31%	92.97%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	80.37%	94.62%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 9874956
• LOTUS: LTS0066579
• wikiData: Q105026993