Roseoferin B3

Details

• Internal ID: efdbb940-6565-4d83-8611-5f75fbe29a22
• 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-oxopentan-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-methyldecanoyl)pyrrolidine-2-carboxamide
• InChI: InChI=1S/C58H106N10O12/c1-17-20-21-22-23-24-26-38(8)52(77)68-29-25-27-44(68)49(74)62-43(32-36(6)31-42(71)33-41(70)19-3)48(73)61-40(10)47(72)65-56(11,12)54(79)64-45(35(4)5)50(75)63-46(37(7)18-2)51(76)66-58(15,16)55(80)67-57(13,14)53(78)60-39(9)34-59-28-30-69/h35-40,42-46,59,69,71H,17-34H2,1-16H3,(H,60,78)(H,61,73)(H,62,74)(H,63,75)(H,64,79)(H,65,72)(H,66,76)(H,67,80)
• InChI Key: NTBLZZGGURZUHB-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₈H₁₀₆N₁₀O₁₂
• Molecular Weight: 1135.50 g/mol
• Exact Mass: 1134.79916885 g/mol
• Topological Polar Surface Area (TPSA): 323.00 Ų
• XlogP: 5.30
• Atomic LogP (AlogP): 2.94
• H-Bond Acceptor: 13
• H-Bond Donor: 11
• Rotatable Bonds: 38

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	-	0.8583	85.83%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Lysosomes	0.5431	54.31%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8374	83.74%
OATP1B3 inhibitior	+	0.9229	92.29%
MATE1 inhibitior	-	0.9612	96.12%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.9500	95.00%
P-glycoprotein inhibitior	+	0.7433	74.33%
P-glycoprotein substrate	+	0.8773	87.73%
CYP3A4 substrate	+	0.7347	73.47%
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	+	0.7139	71.39%
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	-	0.8967	89.67%
Skin irritation	-	0.7965	79.65%
Skin corrosion	-	0.8598	85.98%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6710	67.10%
Micronuclear	+	0.6000	60.00%
Hepatotoxicity	+	0.7549	75.49%
skin sensitisation	-	0.8903	89.03%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	+	0.7068	70.68%
Acute Oral Toxicity (c)	III	0.6809	68.09%
Estrogen receptor binding	+	0.6968	69.68%
Androgen receptor binding	+	0.7215	72.15%
Thyroid receptor binding	+	0.5581	55.81%
Glucocorticoid receptor binding	+	0.7195	71.95%
Aromatase binding	+	0.7208	72.08%
PPAR gamma	+	0.7773	77.73%
Honey bee toxicity	-	0.7786	77.86%
Biodegradation	-	0.8000	80.00%
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	99.90%	98.95%
CHEMBL4801	P29466	Caspase-1	99.54%	96.85%
CHEMBL4361	Q07820	Induced myeloid leukemia cell differentiation protein Mcl-1	99.35%	95.52%
CHEMBL3837	P07711	Cathepsin L	99.18%	96.61%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	99.16%	98.33%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	98.89%	92.86%
CHEMBL4588	P22894	Matrix metalloproteinase 8	98.80%	94.66%
CHEMBL3359	P21462	Formyl peptide receptor 1	98.51%	93.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.29%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.10%	97.25%
CHEMBL4123	P30989	Neurotensin receptor 1	98.07%	96.67%
CHEMBL2514	O95665	Neurotensin receptor 2	97.94%	100.00%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	97.76%	95.17%
CHEMBL237	P41145	Kappa opioid receptor	97.24%	98.10%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	97.09%	97.29%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	96.47%	98.94%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	96.21%	100.00%
CHEMBL230	P35354	Cyclooxygenase-2	96.02%	89.63%
CHEMBL4227	P25090	Lipoxin A4 receptor	95.95%	100.00%
CHEMBL321	P14780	Matrix metalloproteinase 9	95.76%	92.12%
CHEMBL333	P08253	Matrix metalloproteinase-2	95.69%	96.31%
CHEMBL283	P08254	Matrix metalloproteinase 3	95.40%	97.29%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	95.03%	96.47%
CHEMBL3468	P55210	Caspase-7	95.00%	95.68%
CHEMBL5979	P05186	Alkaline phosphatase, tissue-nonspecific isozyme	94.23%	85.40%
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	93.44%	89.76%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	93.41%	91.81%
CHEMBL340	P08684	Cytochrome P450 3A4	93.29%	91.19%
CHEMBL204	P00734	Thrombin	92.48%	96.01%
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	91.72%	98.59%
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	91.71%	90.24%
CHEMBL4625	Q07817	Apoptosis regulator Bcl-X	91.59%	99.77%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	91.46%	97.64%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	91.25%	95.00%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	91.23%	97.50%
CHEMBL3024	P53350	Serine/threonine-protein kinase PLK1	91.06%	97.43%
CHEMBL1873	P00750	Tissue-type plasminogen activator	90.76%	93.33%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	90.48%	97.14%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	90.07%	96.03%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	89.77%	96.90%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	89.55%	95.36%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	89.34%	95.50%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	89.25%	82.38%
CHEMBL2730	P21980	Protein-glutamine gamma-glutamyltransferase	89.09%	92.38%
CHEMBL2073	P07947	Tyrosine-protein kinase YES	88.97%	83.14%
CHEMBL5103	Q969S8	Histone deacetylase 10	88.56%	90.08%
CHEMBL227	P30556	Type-1 angiotensin II receptor	88.32%	99.53%
CHEMBL4073	P09237	Matrix metalloproteinase 7	88.13%	97.56%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	88.05%	98.24%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	88.00%	97.23%
CHEMBL3691	Q13822	Autotaxin	87.70%	96.39%
CHEMBL4072	P07858	Cathepsin B	87.62%	93.67%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	87.54%	91.03%
CHEMBL2815	P04629	Nerve growth factor receptor Trk-A	87.51%	87.16%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	87.39%	98.75%
CHEMBL3776	Q14790	Caspase-8	87.09%	97.06%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	86.96%	96.38%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	86.85%	93.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	86.67%	94.33%
CHEMBL2007625	O75874	Isocitrate dehydrogenase [NADP] cytoplasmic	86.46%	99.00%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	86.38%	93.03%
CHEMBL3176	O43603	Galanin receptor 2	86.29%	98.89%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	85.39%	97.47%
CHEMBL3238	P23786	Carnitine palmitoyltransferase 2	85.15%	94.05%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	84.80%	91.24%
CHEMBL5555	O00767	Acyl-CoA desaturase	84.32%	97.50%
CHEMBL3437	Q16853	Amine oxidase, copper containing	84.26%	94.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.11%	96.00%
CHEMBL5028	O14672	ADAM10	83.78%	97.50%
CHEMBL260	Q16539	MAP kinase p38 alpha	83.70%	97.78%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	83.49%	92.88%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.31%	97.09%
CHEMBL2095194	P08709	Coagulation factor VII/tissue factor	82.93%	99.17%
CHEMBL4581	P52732	Kinesin-like protein 1	82.71%	93.18%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	82.71%	98.46%
CHEMBL2885	P07451	Carbonic anhydrase III	82.59%	87.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.57%	95.89%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	82.51%	96.77%
CHEMBL3018	Q9Y5Y6	Matriptase	82.39%	98.33%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	82.18%	96.21%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	82.18%	96.00%
CHEMBL4660	P28907	Lymphocyte differentiation antigen CD38	82.12%	95.27%
CHEMBL236	P41143	Delta opioid receptor	81.61%	99.35%
CHEMBL238	Q01959	Dopamine transporter	81.59%	95.88%
CHEMBL1075317	P61964	WD repeat-containing protein 5	81.47%	96.33%
CHEMBL332	P03956	Matrix metalloproteinase-1	80.76%	94.50%
CHEMBL2474	P53582	Methionine aminopeptidase 1	80.63%	97.09%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	80.44%	90.24%
CHEMBL2094135	Q96BI3	Gamma-secretase	80.26%	98.05%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	80.21%	96.37%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 85203655
• LOTUS: LTS0251282
• wikiData: Q77387382