Roseoferin F

Details

• Internal ID: 5aeec7d5-d6f2-4726-8e6f-d1d4eeb3dde1
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: N-[6-hydroxy-1-[[1-[[1-[[1-[[1-[[1-[[1-[1-(2-hydroxyethylamino)propan-2-ylamino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1,8-dioxodecan-2-yl]-1-(2-methyloctanoyl)pyrrolidine-2-carboxamide
• InChI: InChI=1S/C55H100N10O12/c1-17-19-20-21-23-35(8)49(74)65-26-22-24-41(65)46(71)59-40(29-34(7)28-39(68)30-38(67)18-2)45(70)58-37(10)44(69)62-53(11,12)51(76)61-42(32(3)4)47(72)60-43(33(5)6)48(73)63-55(15,16)52(77)64-54(13,14)50(75)57-36(9)31-56-25-27-66/h32-37,39-43,56,66,68H,17-31H2,1-16H3,(H,57,75)(H,58,70)(H,59,71)(H,60,72)(H,61,76)(H,62,69)(H,63,73)(H,64,77)
• InChI Key: MJVXILCZQPZZSI-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₅H₁₀₀N₁₀O₁₂
• Molecular Weight: 1093.40 g/mol
• Exact Mass: 1092.75221866 g/mol
• Topological Polar Surface Area (TPSA): 323.00 Ų
• XlogP: 3.80
• Atomic LogP (AlogP): 1.77
• H-Bond Acceptor: 13
• H-Bond Donor: 11
• Rotatable Bonds: 35

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8821	88.21%
Caco-2	-	0.8582	85.82%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Lysosomes	0.5431	54.31%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8446	84.46%
OATP1B3 inhibitior	+	0.9229	92.29%
MATE1 inhibitior	-	0.9612	96.12%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.9305	93.05%
P-glycoprotein inhibitior	+	0.7435	74.35%
P-glycoprotein substrate	+	0.8808	88.08%
CYP3A4 substrate	+	0.7317	73.17%
CYP2C9 substrate	-	0.7983	79.83%
CYP2D6 substrate	-	0.7592	75.92%
CYP3A4 inhibition	-	0.7186	71.86%
CYP2C9 inhibition	-	0.9087	90.87%
CYP2C19 inhibition	-	0.8289	82.89%
CYP2D6 inhibition	-	0.8677	86.77%
CYP1A2 inhibition	-	0.9405	94.05%
CYP2C8 inhibition	+	0.6877	68.77%
CYP inhibitory promiscuity	-	0.9755	97.55%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8000	80.00%
Carcinogenicity (trinary)	Non-required	0.6099	60.99%
Eye corrosion	-	0.9834	98.34%
Eye irritation	-	0.8970	89.70%
Skin irritation	-	0.7965	79.65%
Skin corrosion	-	0.8598	85.98%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6955	69.55%
Micronuclear	+	0.6000	60.00%
Hepatotoxicity	+	0.7174	71.74%
skin sensitisation	-	0.8903	89.03%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	+	0.6825	68.25%
Acute Oral Toxicity (c)	III	0.6809	68.09%
Estrogen receptor binding	+	0.7477	74.77%
Androgen receptor binding	+	0.7197	71.97%
Thyroid receptor binding	+	0.5553	55.53%
Glucocorticoid receptor binding	+	0.6990	69.90%
Aromatase binding	+	0.7172	71.72%
PPAR gamma	+	0.7738	77.38%
Honey bee toxicity	-	0.7959	79.59%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5051	50.51%
Fish aquatic toxicity	-	0.4773	47.73%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.88%	98.95%
CHEMBL4801	P29466	Caspase-1	99.45%	96.85%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	99.16%	98.33%
CHEMBL4361	Q07820	Induced myeloid leukemia cell differentiation protein Mcl-1	98.98%	95.52%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	98.76%	92.86%
CHEMBL4588	P22894	Matrix metalloproteinase 8	98.54%	94.66%
CHEMBL3359	P21462	Formyl peptide receptor 1	98.42%	93.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.33%	97.25%
CHEMBL3837	P07711	Cathepsin L	98.33%	96.61%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.29%	96.09%
CHEMBL237	P41145	Kappa opioid receptor	97.57%	98.10%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	97.50%	95.17%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	97.46%	97.29%
CHEMBL3468	P55210	Caspase-7	97.44%	95.68%
CHEMBL4123	P30989	Neurotensin receptor 1	97.25%	96.67%
CHEMBL2514	O95665	Neurotensin receptor 2	97.02%	100.00%
CHEMBL230	P35354	Cyclooxygenase-2	96.12%	89.63%
CHEMBL4227	P25090	Lipoxin A4 receptor	95.96%	100.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	95.95%	96.47%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	95.90%	100.00%
CHEMBL321	P14780	Matrix metalloproteinase 9	95.82%	92.12%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	95.49%	98.94%
CHEMBL333	P08253	Matrix metalloproteinase-2	95.42%	96.31%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	94.74%	91.81%
CHEMBL283	P08254	Matrix metalloproteinase 3	94.52%	97.29%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	93.90%	100.00%
CHEMBL1944495	P28065	Proteasome subunit beta type-9	93.65%	97.50%
CHEMBL240	Q12809	HERG	92.55%	89.76%
CHEMBL5979	P05186	Alkaline phosphatase, tissue-nonspecific isozyme	92.51%	85.40%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	92.18%	97.50%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	92.15%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.98%	99.17%
CHEMBL255	P29275	Adenosine A2b receptor	91.90%	98.59%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	91.13%	97.64%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	91.09%	95.00%
CHEMBL340	P08684	Cytochrome P450 3A4	91.02%	91.19%
CHEMBL3024	P53350	Serine/threonine-protein kinase PLK1	90.82%	97.43%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	90.48%	97.14%
CHEMBL2730	P21980	Protein-glutamine gamma-glutamyltransferase	90.25%	92.38%
CHEMBL1873	P00750	Tissue-type plasminogen activator	90.02%	93.33%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	89.98%	95.36%
CHEMBL5103	Q969S8	Histone deacetylase 10	89.79%	90.08%
CHEMBL2815	P04629	Nerve growth factor receptor Trk-A	89.76%	87.16%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	89.70%	96.90%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	89.34%	95.50%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	89.20%	96.03%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	89.19%	98.24%
CHEMBL4625	Q07817	Apoptosis regulator Bcl-X	88.88%	99.77%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	87.92%	82.38%
CHEMBL2073	P07947	Tyrosine-protein kinase YES	87.75%	83.14%
CHEMBL4073	P09237	Matrix metalloproteinase 7	87.69%	97.56%
CHEMBL2007625	O75874	Isocitrate dehydrogenase [NADP] cytoplasmic	87.29%	99.00%
CHEMBL236	P41143	Delta opioid receptor	87.07%	99.35%
CHEMBL3176	O43603	Galanin receptor 2	86.89%	98.89%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	86.78%	94.33%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	86.68%	93.03%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	86.57%	98.75%
CHEMBL3691	Q13822	Autotaxin	86.54%	96.39%
CHEMBL4072	P07858	Cathepsin B	86.43%	93.67%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	86.36%	91.03%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	86.33%	91.24%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	86.19%	93.00%
CHEMBL204	P00734	Thrombin	85.94%	96.01%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	85.92%	96.38%
CHEMBL227	P30556	Type-1 angiotensin II receptor	85.89%	99.53%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	85.72%	96.77%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	85.56%	97.23%
CHEMBL4660	P28907	Lymphocyte differentiation antigen CD38	85.54%	95.27%
CHEMBL3437	Q16853	Amine oxidase, copper containing	85.06%	94.00%
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	84.95%	90.24%
CHEMBL3238	P23786	Carnitine palmitoyltransferase 2	84.79%	94.05%
CHEMBL332	P03956	Matrix metalloproteinase-1	84.55%	94.50%
CHEMBL5555	O00767	Acyl-CoA desaturase	84.32%	97.50%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	84.22%	93.10%
CHEMBL3776	Q14790	Caspase-8	84.12%	97.06%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	83.50%	98.46%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.31%	97.09%
CHEMBL5028	O14672	ADAM10	83.02%	97.50%
CHEMBL3018	Q9Y5Y6	Matriptase	83.00%	98.33%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	82.98%	97.47%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.87%	96.00%
CHEMBL249	P25103	Neurokinin 1 receptor	82.84%	99.17%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	82.83%	96.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.57%	95.89%
CHEMBL2885	P07451	Carbonic anhydrase III	82.25%	87.45%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	81.86%	90.24%
CHEMBL226	P30542	Adenosine A1 receptor	81.72%	95.93%
CHEMBL5255	O00206	Toll-like receptor 4	81.57%	92.50%
CHEMBL2095194	P08709	Coagulation factor VII/tissue factor	81.55%	99.17%
CHEMBL1075317	P61964	WD repeat-containing protein 5	81.54%	96.33%
CHEMBL2474	P53582	Methionine aminopeptidase 1	80.97%	97.09%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	80.92%	97.86%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	80.89%	96.21%
CHEMBL274	P51681	C-C chemokine receptor type 5	80.70%	98.77%
CHEMBL238	Q01959	Dopamine transporter	80.49%	95.88%
CHEMBL260	Q16539	MAP kinase p38 alpha	80.00%	97.78%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 85185215
• LOTUS: LTS0177723
• wikiData: Q77279092