Roseoferin C2

Details

• Internal ID: a3474f99-cfad-4cf0-992c-360a2d3f17c8
• 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-hydroxyethyl(methyl)amino]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]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1,8-dioxodecan-2-yl]-1-(2-methyldecanoyl)pyrrolidine-2-carboxamide
• InChI: InChI=1S/C60H110N10O12/c1-18-21-22-23-24-25-27-40(10)56(80)70-29-26-28-46(70)52(76)63-45(33-38(8)32-44(73)34-43(72)20-3)51(75)62-42(12)50(74)64-47(36(4)5)53(77)65-48(37(6)7)54(78)66-49(39(9)19-2)55(79)67-60(15,16)58(82)68-59(13,14)57(81)61-41(11)35-69(17)30-31-71/h36-42,44-49,71,73H,18-35H2,1-17H3,(H,61,81)(H,62,75)(H,63,76)(H,64,74)(H,65,77)(H,66,78)(H,67,79)(H,68,82)
• InChI Key: DEGMKTXWWRMWKD-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₀H₁₁₀N₁₀O₁₂
• Molecular Weight: 1163.60 g/mol
• Exact Mass: 1162.83046898 g/mol
• Topological Polar Surface Area (TPSA): 314.00 Ų
• XlogP: 6.50
• Atomic LogP (AlogP): 3.53
• H-Bond Acceptor: 13
• H-Bond Donor: 10
• Rotatable Bonds: 39

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8256	82.56%
Caco-2	-	0.8591	85.91%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Lysosomes	0.5071	50.71%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8421	84.21%
OATP1B3 inhibitior	+	0.9196	91.96%
MATE1 inhibitior	-	0.9612	96.12%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.9715	97.15%
P-glycoprotein inhibitior	+	0.7427	74.27%
P-glycoprotein substrate	+	0.8587	85.87%
CYP3A4 substrate	+	0.7492	74.92%
CYP2C9 substrate	-	0.7958	79.58%
CYP2D6 substrate	-	0.7331	73.31%
CYP3A4 inhibition	-	0.8261	82.61%
CYP2C9 inhibition	-	0.8975	89.75%
CYP2C19 inhibition	-	0.8428	84.28%
CYP2D6 inhibition	-	0.8820	88.20%
CYP1A2 inhibition	-	0.9372	93.72%
CYP2C8 inhibition	+	0.6475	64.75%
CYP inhibitory promiscuity	-	0.9880	98.80%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.8000	80.00%
Carcinogenicity (trinary)	Non-required	0.6150	61.50%
Eye corrosion	-	0.9832	98.32%
Eye irritation	-	0.8966	89.66%
Skin irritation	-	0.7970	79.70%
Skin corrosion	-	0.8540	85.40%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6697	66.97%
Micronuclear	+	0.6000	60.00%
Hepatotoxicity	+	0.6643	66.43%
skin sensitisation	-	0.8885	88.85%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	+	0.5760	57.60%
Acute Oral Toxicity (c)	III	0.6680	66.80%
Estrogen receptor binding	+	0.7175	71.75%
Androgen receptor binding	+	0.7323	73.23%
Thyroid receptor binding	+	0.5679	56.79%
Glucocorticoid receptor binding	+	0.7154	71.54%
Aromatase binding	+	0.7252	72.52%
PPAR gamma	+	0.7842	78.42%
Honey bee toxicity	-	0.7651	76.51%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5361	53.61%
Fish aquatic toxicity	-	0.6213	62.13%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.93%	98.95%
CHEMBL4801	P29466	Caspase-1	99.49%	96.85%
CHEMBL3837	P07711	Cathepsin L	99.29%	96.61%
CHEMBL237	P41145	Kappa opioid receptor	99.20%	98.10%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	99.11%	98.33%
CHEMBL4123	P30989	Neurotensin receptor 1	99.03%	96.67%
CHEMBL230	P35354	Cyclooxygenase-2	98.98%	89.63%
CHEMBL4361	Q07820	Induced myeloid leukemia cell differentiation protein Mcl-1	98.90%	95.52%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	98.54%	92.86%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	98.50%	95.17%
CHEMBL2514	O95665	Neurotensin receptor 2	98.45%	100.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.42%	96.09%
CHEMBL3359	P21462	Formyl peptide receptor 1	97.89%	93.56%
CHEMBL204	P00734	Thrombin	97.80%	96.01%
CHEMBL4588	P22894	Matrix metalloproteinase 8	97.77%	94.66%
CHEMBL321	P14780	Matrix metalloproteinase 9	97.64%	92.12%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	97.00%	100.00%
CHEMBL5979	P05186	Alkaline phosphatase, tissue-nonspecific isozyme	96.83%	85.40%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.79%	97.25%
CHEMBL236	P41143	Delta opioid receptor	96.51%	99.35%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	95.92%	96.47%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	95.28%	98.94%
CHEMBL340	P08684	Cytochrome P450 3A4	95.16%	91.19%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	95.03%	91.81%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	94.85%	100.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.84%	99.17%
CHEMBL4227	P25090	Lipoxin A4 receptor	94.81%	100.00%
CHEMBL283	P08254	Matrix metalloproteinase 3	94.72%	97.29%
CHEMBL3468	P55210	Caspase-7	94.34%	95.68%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	94.27%	97.29%
CHEMBL4625	Q07817	Apoptosis regulator Bcl-X	94.10%	99.77%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	93.94%	90.71%
CHEMBL1873	P00750	Tissue-type plasminogen activator	93.80%	93.33%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	93.72%	97.50%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	93.25%	95.36%
CHEMBL1944495	P28065	Proteasome subunit beta type-9	92.70%	97.50%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	92.54%	97.47%
CHEMBL5103	Q969S8	Histone deacetylase 10	92.36%	90.08%
CHEMBL333	P08253	Matrix metalloproteinase-2	92.23%	96.31%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	91.83%	97.64%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	91.38%	98.24%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	91.15%	97.86%
CHEMBL3024	P53350	Serine/threonine-protein kinase PLK1	90.63%	97.43%
CHEMBL3238	P23786	Carnitine palmitoyltransferase 2	90.06%	94.05%
CHEMBL240	Q12809	HERG	89.97%	89.76%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	89.87%	91.03%
CHEMBL2007625	O75874	Isocitrate dehydrogenase [NADP] cytoplasmic	89.75%	99.00%
CHEMBL4581	P52732	Kinesin-like protein 1	89.23%	93.18%
CHEMBL255	P29275	Adenosine A2b receptor	89.22%	98.59%
CHEMBL3776	Q14790	Caspase-8	89.15%	97.06%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	88.79%	97.23%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	88.72%	98.75%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	88.59%	95.00%
CHEMBL2073	P07947	Tyrosine-protein kinase YES	88.53%	83.14%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	88.42%	94.33%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	88.31%	96.38%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	88.31%	96.90%
CHEMBL274	P51681	C-C chemokine receptor type 5	87.79%	98.77%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	87.74%	93.10%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	87.48%	95.50%
CHEMBL2885	P07451	Carbonic anhydrase III	87.36%	87.45%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	87.23%	97.14%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	87.13%	95.89%
CHEMBL3691	Q13822	Autotaxin	86.91%	96.39%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	86.68%	82.38%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	86.61%	96.03%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	86.40%	93.00%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	85.87%	89.05%
CHEMBL1978	P11511	Cytochrome P450 19A1	85.79%	91.76%
CHEMBL4073	P09237	Matrix metalloproteinase 7	85.78%	97.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.88%	97.09%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	84.71%	93.03%
CHEMBL3176	O43603	Galanin receptor 2	84.25%	98.89%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.13%	95.89%
CHEMBL4660	P28907	Lymphocyte differentiation antigen CD38	83.85%	95.27%
CHEMBL2730	P21980	Protein-glutamine gamma-glutamyltransferase	83.70%	92.38%
CHEMBL2095194	P08709	Coagulation factor VII/tissue factor	83.68%	99.17%
CHEMBL1075317	P61964	WD repeat-containing protein 5	83.41%	96.33%
CHEMBL5028	O14672	ADAM10	83.12%	97.50%
CHEMBL249	P25103	Neurokinin 1 receptor	83.07%	99.17%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	83.06%	92.88%
CHEMBL5555	O00767	Acyl-CoA desaturase	83.00%	97.50%
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	82.82%	90.24%
CHEMBL3018	Q9Y5Y6	Matriptase	82.69%	98.33%
CHEMBL233	P35372	Mu opioid receptor	82.15%	97.93%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	82.09%	96.21%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	81.96%	88.42%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.65%	93.04%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	81.40%	98.46%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	81.38%	96.37%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.27%	96.95%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.01%	96.00%
CHEMBL206	P03372	Estrogen receptor alpha	80.65%	97.64%
CHEMBL5203	P33316	dUTP pyrophosphatase	80.20%	99.18%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 85203673
• LOTUS: LTS0186352
• wikiData: Q77497106