Enduspeptide F

Details

• Internal ID: 651721a4-d73a-4a5a-b3e8-918d6ea28df6
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
• IUPAC Name: N-[(3S,9S,12S,15S,18S,19S,22S,25S,28S)-15,25-dibenzyl-22-[(4-hydroxyphenyl)methyl]-19,23-dimethyl-12-(2-methylpropyl)-2,8,11,14,17,21,24,27-octaoxo-9-propan-2-yl-20-oxa-1,7,10,13,16,23,26-heptazatricyclo[26.3.0.03,7]hentriacontan-18-yl]-3-methylbutanamide
• SMILES (Canonical): CC1C(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)N3CCCC3C(=O)NC(C(=O)N(C(C(=O)O1)CC4=CC=C(C=C4)O)C)CC5=CC=CC=C5)C(C)C)CC(C)C)CC6=CC=CC=C6)NC(=O)CC(C)C
• SMILES (Isomeric): C[C@H]1[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)N([C@H](C(=O)O1)CC4=CC=C(C=C4)O)C)CC5=CC=CC=C5)C(C)C)CC(C)C)CC6=CC=CC=C6)NC(=O)CC(C)C
• InChI: InChI=1S/C58H78N8O11/c1-34(2)29-42-52(70)63-49(36(5)6)57(75)66-28-16-22-46(66)56(74)65-27-15-21-45(65)53(71)61-44(32-39-19-13-10-14-20-39)55(73)64(8)47(33-40-23-25-41(67)26-24-40)58(76)77-37(7)50(62-48(68)30-35(3)4)54(72)60-43(51(69)59-42)31-38-17-11-9-12-18-38/h9-14,17-20,23-26,34-37,42-47,49-50,67H,15-16,21-22,27-33H2,1-8H3,(H,59,69)(H,60,72)(H,61,71)(H,62,68)(H,63,70)/t37-,42-,43-,44-,45-,46-,47-,49-,50-/m0/s1
• InChI Key: MGESVVTYLJXGOJ-JJQORNKHSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₈H₇₈N₈O₁₁
• Molecular Weight: 1063.30 g/mol
• Exact Mass: 1062.57900533 g/mol
• Topological Polar Surface Area (TPSA): 253.00 Ų
• XlogP: 6.70
• Atomic LogP (AlogP): 3.35
• H-Bond Acceptor: 11
• H-Bond Donor: 6
• Rotatable Bonds: 12

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5504	55.04%
Caco-2	-	0.8667	86.67%
Blood Brain Barrier	-	0.9750	97.50%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.4244	42.44%
OATP2B1 inhibitior	-	0.5696	56.96%
OATP1B1 inhibitior	+	0.8323	83.23%
OATP1B3 inhibitior	+	0.9099	90.99%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.9503	95.03%
P-glycoprotein inhibitior	+	0.7555	75.55%
P-glycoprotein substrate	+	0.8893	88.93%
CYP3A4 substrate	+	0.7057	70.57%
CYP2C9 substrate	-	0.6012	60.12%
CYP2D6 substrate	-	0.8077	80.77%
CYP3A4 inhibition	-	0.7235	72.35%
CYP2C9 inhibition	-	0.8552	85.52%
CYP2C19 inhibition	-	0.8504	85.04%
CYP2D6 inhibition	-	0.8793	87.93%
CYP1A2 inhibition	-	0.9752	97.52%
CYP2C8 inhibition	+	0.6764	67.64%
CYP inhibitory promiscuity	-	0.9619	96.19%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.6054	60.54%
Eye corrosion	-	0.9911	99.11%
Eye irritation	-	0.9045	90.45%
Skin irritation	-	0.7930	79.30%
Skin corrosion	-	0.9354	93.54%
Ames mutagenesis	-	0.6237	62.37%
Human Ether-a-go-go-Related Gene inhibition	+	0.6986	69.86%
Micronuclear	+	0.8400	84.00%
Hepatotoxicity	+	0.7500	75.00%
skin sensitisation	-	0.9015	90.15%
Respiratory toxicity	+	0.8778	87.78%
Reproductive toxicity	+	0.9333	93.33%
Mitochondrial toxicity	+	0.9375	93.75%
Nephrotoxicity	-	0.6239	62.39%
Acute Oral Toxicity (c)	III	0.6358	63.58%
Estrogen receptor binding	+	0.8220	82.20%
Androgen receptor binding	+	0.7491	74.91%
Thyroid receptor binding	+	0.6047	60.47%
Glucocorticoid receptor binding	+	0.6782	67.82%
Aromatase binding	+	0.5731	57.31%
PPAR gamma	+	0.8095	80.95%
Honey bee toxicity	-	0.7658	76.58%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5900	59.00%
Fish aquatic toxicity	+	0.9683	96.83%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.91%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.61%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.99%	96.09%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	96.63%	90.93%
CHEMBL5103	Q969S8	Histone deacetylase 10	96.21%	90.08%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.67%	95.56%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	92.15%	97.64%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	91.90%	82.38%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.23%	91.11%
CHEMBL3524	P56524	Histone deacetylase 4	88.75%	92.97%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.71%	89.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	86.64%	93.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.49%	95.89%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.44%	95.89%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.59%	99.17%
CHEMBL333	P08253	Matrix metalloproteinase-2	85.58%	96.31%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.00%	99.23%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.87%	94.45%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	83.72%	95.00%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	83.33%	89.67%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.21%	97.14%
CHEMBL2535	P11166	Glucose transporter	82.36%	98.75%
CHEMBL226	P30542	Adenosine A1 receptor	81.98%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.98%	97.09%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.86%	90.71%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	80.43%	85.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139590182
• LOTUS: LTS0223990
• wikiData: Q105163259