Coprinoferrin

Details

• Internal ID: 04a2eea7-cf66-4985-9f67-9295e8935338
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: N-[(4S)-4-[[(2S)-2-[[(2S)-2-acetamido-5-[hexanoyl(hydroxy)amino]pentanoyl]amino]-5-[hexanoyl(hydroxy)amino]pentanoyl]amino]-5-amino-5-oxopentyl]-N-hydroxyhexanamide
• SMILES (Canonical): CCCCCC(=O)N(CCCC(C(=O)N)NC(=O)C(CCCN(C(=O)CCCCC)O)NC(=O)C(CCCN(C(=O)CCCCC)O)NC(=O)C)O
• SMILES (Isomeric): CCCCCC(=O)N(CCC[C@@H](C(=O)N)NC(=O)[C@H](CCCN(C(=O)CCCCC)O)NC(=O)[C@H](CCCN(C(=O)CCCCC)O)NC(=O)C)O
• InChI: InChI=1S/C35H65N7O10/c1-5-8-11-20-30(44)40(50)23-14-17-27(33(36)47)38-35(49)29(19-16-25-42(52)32(46)22-13-10-7-3)39-34(48)28(37-26(4)43)18-15-24-41(51)31(45)21-12-9-6-2/h27-29,50-52H,5-25H2,1-4H3,(H2,36,47)(H,37,43)(H,38,49)(H,39,48)/t27-,28-,29-/m0/s1
• InChI Key: DALRSDAVVXJVPY-AWCRTANDSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₆₅N₇O₁₀
• Molecular Weight: 743.90 g/mol
• Exact Mass: 743.47929130 g/mol
• Topological Polar Surface Area (TPSA): 252.00 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 2.68
• H-Bond Acceptor: 10
• H-Bond Donor: 7
• Rotatable Bonds: 30

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5107	51.07%
Caco-2	-	0.8579	85.79%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.5257	52.57%
OATP2B1 inhibitior	-	0.5728	57.28%
OATP1B1 inhibitior	+	0.9262	92.62%
OATP1B3 inhibitior	+	0.9381	93.81%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.8188	81.88%
P-glycoprotein inhibitior	+	0.7262	72.62%
P-glycoprotein substrate	+	0.6996	69.96%
CYP3A4 substrate	+	0.5865	58.65%
CYP2C9 substrate	-	0.8092	80.92%
CYP2D6 substrate	-	0.8491	84.91%
CYP3A4 inhibition	-	0.5397	53.97%
CYP2C9 inhibition	-	0.8099	80.99%
CYP2C19 inhibition	-	0.7498	74.98%
CYP2D6 inhibition	-	0.9013	90.13%
CYP1A2 inhibition	-	0.8541	85.41%
CYP2C8 inhibition	-	0.9356	93.56%
CYP inhibitory promiscuity	-	0.9815	98.15%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.5000	50.00%
Carcinogenicity (trinary)	Non-required	0.4815	48.15%
Eye corrosion	-	0.9748	97.48%
Eye irritation	-	0.8935	89.35%
Skin irritation	-	0.7709	77.09%
Skin corrosion	-	0.9176	91.76%
Ames mutagenesis	-	0.8300	83.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6048	60.48%
Micronuclear	+	0.6900	69.00%
Hepatotoxicity	-	0.5551	55.51%
skin sensitisation	-	0.8564	85.64%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	-	0.5444	54.44%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	+	0.8649	86.49%
Acute Oral Toxicity (c)	III	0.6611	66.11%
Estrogen receptor binding	+	0.7209	72.09%
Androgen receptor binding	+	0.5740	57.40%
Thyroid receptor binding	-	0.5226	52.26%
Glucocorticoid receptor binding	+	0.5577	55.77%
Aromatase binding	+	0.6433	64.33%
PPAR gamma	+	0.6308	63.08%
Honey bee toxicity	-	0.9145	91.45%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.6118	61.18%
Fish aquatic toxicity	+	0.6656	66.56%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.08%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	97.07%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.73%	96.09%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	96.62%	91.81%
CHEMBL3359	P21462	Formyl peptide receptor 1	93.18%	93.56%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	91.12%	97.29%
CHEMBL4816	Q9Y243	Serine/threonine-protein kinase AKT3	90.77%	96.28%
CHEMBL221	P23219	Cyclooxygenase-1	90.60%	90.17%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	88.21%	98.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.06%	94.45%
CHEMBL2514	O95665	Neurotensin receptor 2	88.01%	100.00%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	86.99%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	86.35%	91.19%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	86.04%	95.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	85.82%	94.33%
CHEMBL4227	P25090	Lipoxin A4 receptor	85.46%	100.00%
CHEMBL3018	Q9Y5Y6	Matriptase	85.19%	98.33%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	84.88%	97.21%
CHEMBL259	P32245	Melanocortin receptor 4	84.81%	95.38%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	83.74%	96.00%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	82.85%	92.08%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	81.62%	92.86%
CHEMBL230	P35354	Cyclooxygenase-2	81.40%	89.63%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	81.39%	97.86%
CHEMBL2973	O75116	Rho-associated protein kinase 2	81.36%	96.73%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	81.28%	97.64%
CHEMBL3776	Q14790	Caspase-8	80.93%	97.06%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.86%	93.00%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	80.85%	95.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.03%	96.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.01%	90.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146683249
• LOTUS: LTS0259471
• wikiData: Q104973669