Roseoferin D3

Details

• Internal ID: 3f2df02f-aea2-47d4-b3a4-dbda3bef48d9
• 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]-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
• SMILES (Canonical): CCCCCCC(C)C(=O)N1CCCC1C(=O)NC(CC(C)CC(CC(=O)CC)O)C(=O)NC(C)C(=O)NC(C)(C)C(=O)NC(C(C)C)C(=O)NC(C(C)CC)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C)CN(C)CCO
• SMILES (Isomeric): CCCCCCC(C)C(=O)N1CCCC1C(=O)NC(CC(C)CC(CC(=O)CC)O)C(=O)NC(C)C(=O)NC(C)(C)C(=O)NC(C(C)C)C(=O)NC(C(C)CC)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C)CN(C)CCO
• InChI: InChI=1S/C57H104N10O12/c1-18-21-22-23-25-37(8)51(76)67-27-24-26-43(67)48(73)60-42(31-35(6)30-41(70)32-40(69)20-3)47(72)59-39(10)46(71)63-55(11,12)53(78)62-44(34(4)5)49(74)61-45(36(7)19-2)50(75)64-57(15,16)54(79)65-56(13,14)52(77)58-38(9)33-66(17)28-29-68/h34-39,41-45,68,70H,18-33H2,1-17H3,(H,58,77)(H,59,72)(H,60,73)(H,61,74)(H,62,78)(H,63,71)(H,64,75)(H,65,79)
• InChI Key: GNSCNHAITDDGKB-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₅₇H₁₀₄N₁₀O₁₂
• Molecular Weight: 1121.50 g/mol
• Exact Mass: 1120.78351879 g/mol
• Topological Polar Surface Area (TPSA): 314.00 Ų
• XlogP: 4.70
• Atomic LogP (AlogP): 2.50
• H-Bond Acceptor: 13
• H-Bond Donor: 10
• Rotatable Bonds: 36

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	-	0.8587	85.87%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Lysosomes	0.5071	50.71%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8401	84.01%
OATP1B3 inhibitior	+	0.9196	91.96%
MATE1 inhibitior	-	0.9612	96.12%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.9555	95.55%
P-glycoprotein inhibitior	+	0.7435	74.35%
P-glycoprotein substrate	+	0.8602	86.02%
CYP3A4 substrate	+	0.7494	74.94%
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	+	0.6719	67.19%
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	-	0.8968	89.68%
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	+	0.6620	66.20%
Micronuclear	+	0.6000	60.00%
Hepatotoxicity	+	0.7125	71.25%
skin sensitisation	-	0.8885	88.85%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	+	0.5603	56.03%
Acute Oral Toxicity (c)	III	0.6680	66.80%
Estrogen receptor binding	+	0.7106	71.06%
Androgen receptor binding	+	0.7354	73.54%
Thyroid receptor binding	+	0.5626	56.26%
Glucocorticoid receptor binding	+	0.7166	71.66%
Aromatase binding	+	0.7321	73.21%
PPAR gamma	+	0.7793	77.93%
Honey bee toxicity	-	0.7634	76.34%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5401	54.01%
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%
CHEMBL3837	P07711	Cathepsin L	99.39%	96.61%
CHEMBL4801	P29466	Caspase-1	99.27%	96.85%
CHEMBL237	P41145	Kappa opioid receptor	99.12%	98.10%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	99.09%	98.33%
CHEMBL4123	P30989	Neurotensin receptor 1	98.86%	96.67%
CHEMBL4361	Q07820	Induced myeloid leukemia cell differentiation protein Mcl-1	98.82%	95.52%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	98.72%	92.86%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.57%	96.09%
CHEMBL2514	O95665	Neurotensin receptor 2	98.38%	100.00%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	98.34%	95.17%
CHEMBL3359	P21462	Formyl peptide receptor 1	98.22%	93.56%
CHEMBL230	P35354	Cyclooxygenase-2	98.09%	89.63%
CHEMBL4588	P22894	Matrix metalloproteinase 8	97.85%	94.66%
CHEMBL204	P00734	Thrombin	97.65%	96.01%
CHEMBL321	P14780	Matrix metalloproteinase 9	97.57%	92.12%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	96.33%	96.47%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	95.98%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.87%	97.25%
CHEMBL340	P08684	Cytochrome P450 3A4	95.71%	91.19%
CHEMBL4625	Q07817	Apoptosis regulator Bcl-X	95.64%	99.77%
CHEMBL5979	P05186	Alkaline phosphatase, tissue-nonspecific isozyme	95.32%	85.40%
CHEMBL4227	P25090	Lipoxin A4 receptor	94.85%	100.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	94.85%	100.00%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	94.77%	98.94%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	94.70%	96.38%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.59%	99.17%
CHEMBL283	P08254	Matrix metalloproteinase 3	94.20%	97.29%
CHEMBL236	P41143	Delta opioid receptor	94.19%	99.35%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	94.11%	91.81%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	93.91%	97.29%
CHEMBL1944495	P28065	Proteasome subunit beta type-9	93.82%	97.50%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	93.72%	97.50%
CHEMBL333	P08253	Matrix metalloproteinase-2	93.30%	96.31%
CHEMBL240	Q12809	HERG	93.08%	89.76%
CHEMBL1873	P00750	Tissue-type plasminogen activator	92.42%	93.33%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	92.38%	90.71%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	92.24%	95.36%
CHEMBL3024	P53350	Serine/threonine-protein kinase PLK1	92.02%	97.43%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	91.89%	97.86%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	91.83%	97.64%
CHEMBL3468	P55210	Caspase-7	91.60%	95.68%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	91.31%	91.03%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	90.55%	97.47%
CHEMBL3238	P23786	Carnitine palmitoyltransferase 2	90.45%	94.05%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	90.45%	98.24%
CHEMBL5103	Q969S8	Histone deacetylase 10	90.00%	90.08%
CHEMBL2073	P07947	Tyrosine-protein kinase YES	89.89%	83.14%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	89.71%	98.75%
CHEMBL2007625	O75874	Isocitrate dehydrogenase [NADP] cytoplasmic	89.57%	99.00%
CHEMBL255	P29275	Adenosine A2b receptor	89.47%	98.59%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	88.94%	94.33%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	88.59%	95.00%
CHEMBL4581	P52732	Kinesin-like protein 1	88.23%	93.18%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	88.23%	96.90%
CHEMBL2885	P07451	Carbonic anhydrase III	87.92%	87.45%
CHEMBL3776	Q14790	Caspase-8	87.72%	97.06%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	87.63%	97.14%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	87.41%	95.89%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	86.99%	93.10%
CHEMBL1978	P11511	Cytochrome P450 19A1	86.92%	91.76%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	86.77%	95.50%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	86.64%	93.00%
CHEMBL274	P51681	C-C chemokine receptor type 5	86.49%	98.77%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	86.35%	82.38%
CHEMBL3691	Q13822	Autotaxin	86.04%	96.39%
CHEMBL4073	P09237	Matrix metalloproteinase 7	85.97%	97.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.16%	97.09%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	84.93%	93.03%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	84.92%	96.03%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.73%	95.89%
CHEMBL2730	P21980	Protein-glutamine gamma-glutamyltransferase	84.60%	92.38%
CHEMBL249	P25103	Neurokinin 1 receptor	83.90%	99.17%
CHEMBL5028	O14672	ADAM10	83.83%	97.50%
CHEMBL2815	P04629	Nerve growth factor receptor Trk-A	83.73%	87.16%
CHEMBL2095194	P08709	Coagulation factor VII/tissue factor	83.68%	99.17%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	83.66%	96.21%
CHEMBL3176	O43603	Galanin receptor 2	83.60%	98.89%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	83.49%	98.46%
CHEMBL1075317	P61964	WD repeat-containing protein 5	83.41%	96.33%
CHEMBL4660	P28907	Lymphocyte differentiation antigen CD38	83.13%	95.27%
CHEMBL5555	O00767	Acyl-CoA desaturase	83.00%	97.50%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	82.90%	97.23%
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	82.77%	90.24%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.85%	96.00%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.50%	93.04%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	81.38%	96.37%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.35%	96.95%
CHEMBL3018	Q9Y5Y6	Matriptase	81.23%	98.33%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	80.46%	88.42%
CHEMBL1841	P06241	Tyrosine-protein kinase FYN	80.42%	81.29%
CHEMBL2474	P53582	Methionine aminopeptidase 1	80.38%	97.09%
CHEMBL5203	P33316	dUTP pyrophosphatase	80.20%	99.18%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 85203642
• LOTUS: LTS0181873
• wikiData: Q75067908