18-(6-Acetyloxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl)-15-[3-(diaminomethylideneamino)propyl]-2-ethylidene-8-[2-(4-hydroxyphenyl)ethyl]-5,19-dimethyl-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid

Details

• Internal ID: 4efc5d22-bcb8-4ba6-bded-a323f3ee117a
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Hybrid peptides
• IUPAC Name: 18-(6-acetyloxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl)-15-[3-(diaminomethylideneamino)propyl]-2-ethylidene-8-[2-(4-hydroxyphenyl)ethyl]-5,19-dimethyl-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid
• SMILES (Canonical): CC=C1C(=O)NC(C(=O)NC(C(=O)NC(CC(=O)NC(C(=O)NC(C(C(=O)NC(CCC(=O)N1)C(=O)O)C)C=CC(=CC(C)C(CC2=CC=CC=C2)OC(=O)C)C)CCCN=C(N)N)C(=O)O)CCC3=CC=C(C=C3)O)C
• SMILES (Isomeric): CC=C1C(=O)NC(C(=O)NC(C(=O)NC(CC(=O)NC(C(=O)NC(C(C(=O)NC(CCC(=O)N1)C(=O)O)C)C=CC(=CC(C)C(CC2=CC=CC=C2)OC(=O)C)C)CCCN=C(N)N)C(=O)O)CCC3=CC=C(C=C3)O)C
• InChI: InChI=1S/C53H72N10O14/c1-7-37-48(70)57-32(5)47(69)61-40(22-18-34-16-19-36(65)20-17-34)50(72)63-42(52(75)76)28-45(67)59-39(14-11-25-56-53(54)55)49(71)60-38(31(4)46(68)62-41(51(73)74)23-24-44(66)58-37)21-15-29(2)26-30(3)43(77-33(6)64)27-35-12-9-8-10-13-35/h7-10,12-13,15-17,19-21,26,30-32,38-43,65H,11,14,18,22-25,27-28H2,1-6H3,(H,57,70)(H,58,66)(H,59,67)(H,60,71)(H,61,69)(H,62,68)(H,63,72)(H,73,74)(H,75,76)(H4,54,55,56)
• InChI Key: QOBIMFYINUFCSC-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₃H₇₂N₁₀O₁₄
• Molecular Weight: 1073.20 g/mol
• Exact Mass: 1072.52294701 g/mol
• Topological Polar Surface Area (TPSA): 389.00 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 0.63
• H-Bond Acceptor: 13
• H-Bond Donor: 12
• Rotatable Bonds: 16

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6801	68.01%
Caco-2	-	0.8662	86.62%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.8256	82.56%
OATP2B1 inhibitior	-	0.8546	85.46%
OATP1B1 inhibitior	+	0.7913	79.13%
OATP1B3 inhibitior	+	0.9260	92.60%
MATE1 inhibitior	-	0.6800	68.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.9347	93.47%
P-glycoprotein inhibitior	+	0.7471	74.71%
P-glycoprotein substrate	+	0.8743	87.43%
CYP3A4 substrate	+	0.7432	74.32%
CYP2C9 substrate	-	0.5878	58.78%
CYP2D6 substrate	-	0.8787	87.87%
CYP3A4 inhibition	-	0.8802	88.02%
CYP2C9 inhibition	-	0.7691	76.91%
CYP2C19 inhibition	-	0.7481	74.81%
CYP2D6 inhibition	-	0.8976	89.76%
CYP1A2 inhibition	-	0.8082	80.82%
CYP2C8 inhibition	+	0.8311	83.11%
CYP inhibitory promiscuity	-	0.8310	83.10%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.6039	60.39%
Eye corrosion	-	0.9844	98.44%
Eye irritation	-	0.8997	89.97%
Skin irritation	-	0.7713	77.13%
Skin corrosion	-	0.9267	92.67%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7273	72.73%
Micronuclear	+	0.7300	73.00%
Hepatotoxicity	-	0.5611	56.11%
skin sensitisation	-	0.8396	83.96%
Respiratory toxicity	+	0.7889	78.89%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.8875	88.75%
Nephrotoxicity	-	0.6458	64.58%
Acute Oral Toxicity (c)	III	0.5206	52.06%
Estrogen receptor binding	+	0.7704	77.04%
Androgen receptor binding	+	0.7601	76.01%
Thyroid receptor binding	+	0.6399	63.99%
Glucocorticoid receptor binding	+	0.6721	67.21%
Aromatase binding	+	0.6658	66.58%
PPAR gamma	+	0.7949	79.49%
Honey bee toxicity	-	0.6435	64.35%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.9172	91.72%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.74%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.36%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.99%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.29%	94.45%
CHEMBL4040	P28482	MAP kinase ERK2	97.92%	83.82%
CHEMBL233	P35372	Mu opioid receptor	96.51%	97.93%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.06%	95.56%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	95.97%	91.71%
CHEMBL3837	P07711	Cathepsin L	95.37%	96.61%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.53%	86.33%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	94.09%	97.64%
CHEMBL2179	P04062	Beta-glucocerebrosidase	93.95%	85.31%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.68%	99.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	93.56%	95.89%
CHEMBL236	P41143	Delta opioid receptor	93.01%	99.35%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.84%	97.09%
CHEMBL1937	Q92769	Histone deacetylase 2	92.72%	94.75%
CHEMBL2535	P11166	Glucose transporter	91.51%	98.75%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	90.70%	82.69%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	90.68%	95.89%
CHEMBL5103	Q969S8	Histone deacetylase 10	90.59%	90.08%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	89.92%	95.50%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	89.71%	90.71%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	89.59%	94.62%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	88.83%	100.00%
CHEMBL1255126	O15151	Protein Mdm4	86.47%	90.20%
CHEMBL2093869	P05106	Integrin alpha-IIb/beta-3	84.33%	95.42%
CHEMBL1902	P62942	FK506-binding protein 1A	83.12%	97.05%
CHEMBL2514	O95665	Neurotensin receptor 2	82.90%	100.00%
CHEMBL2959	Q08881	Tyrosine-protein kinase ITK/TSK	82.63%	95.00%
CHEMBL301	P24941	Cyclin-dependent kinase 2	81.62%	91.23%
CHEMBL340	P08684	Cytochrome P450 3A4	81.17%	91.19%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.02%	93.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 85203584
• LOTUS: LTS0182683
• wikiData: Q105224772