Biseokeaniamide C

Details

• Internal ID: d737232d-3982-43e7-bcbe-a7a2b157a746
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Leucine and derivatives
• IUPAC Name: (2S)-1-[(2S)-2-(butanoylamino)-3-methylbutanoyl]-N-methyl-N-[(2S)-1-[[(2S)-4-methyl-1-[methyl-[(2S)-3-methyl-1-[methyl(1,3-thiazol-2-ylmethyl)amino]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
• InChI: InChI=1S/C41H63N7O6S/c1-11-16-33(49)44-35(27(4)5)40(53)48-21-15-19-31(48)39(52)46(9)32(24-29-17-13-12-14-18-29)37(50)43-30(23-26(2)3)38(51)47(10)36(28(6)7)41(54)45(8)25-34-42-20-22-55-34/h12-14,17-18,20,22,26-28,30-32,35-36H,11,15-16,19,21,23-25H2,1-10H3,(H,43,50)(H,44,49)/t30-,31-,32-,35-,36-/m0/s1
• InChI Key: YUSHRJINPQIDME-XGQIDOAOSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₁H₆₃N₇O₆S
• Molecular Weight: 782.00 g/mol
• Exact Mass: 781.45605393 g/mol
• Topological Polar Surface Area (TPSA): 181.00 Ų
• XlogP: 5.40
• Atomic LogP (AlogP): 4.12
• H-Bond Acceptor: 8
• H-Bond Donor: 2
• Rotatable Bonds: 19

Synonyms

• CHEMBL4207917
• DTXSID201334024
• BDBM50450892

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8504	85.04%
Caco-2	-	0.8509	85.09%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Lysosomes	0.5208	52.08%
OATP2B1 inhibitior	-	0.5666	56.66%
OATP1B1 inhibitior	+	0.8504	85.04%
OATP1B3 inhibitior	+	0.9308	93.08%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.8290	82.90%
P-glycoprotein inhibitior	+	0.7646	76.46%
P-glycoprotein substrate	+	0.8490	84.90%
CYP3A4 substrate	+	0.7262	72.62%
CYP2C9 substrate	+	0.6171	61.71%
CYP2D6 substrate	-	0.8502	85.02%
CYP3A4 inhibition	-	0.6118	61.18%
CYP2C9 inhibition	-	0.8042	80.42%
CYP2C19 inhibition	-	0.5082	50.82%
CYP2D6 inhibition	-	0.9122	91.22%
CYP1A2 inhibition	-	0.8653	86.53%
CYP2C8 inhibition	+	0.5960	59.60%
CYP inhibitory promiscuity	-	0.8011	80.11%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8300	83.00%
Carcinogenicity (trinary)	Non-required	0.6521	65.21%
Eye corrosion	-	0.9887	98.87%
Eye irritation	-	0.9163	91.63%
Skin irritation	-	0.7701	77.01%
Skin corrosion	-	0.9047	90.47%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7337	73.37%
Micronuclear	+	0.5800	58.00%
Hepatotoxicity	+	0.7773	77.73%
skin sensitisation	-	0.8733	87.33%
Respiratory toxicity	+	0.8222	82.22%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.9125	91.25%
Nephrotoxicity	-	0.7992	79.92%
Acute Oral Toxicity (c)	III	0.6944	69.44%
Estrogen receptor binding	+	0.8000	80.00%
Androgen receptor binding	+	0.6317	63.17%
Thyroid receptor binding	+	0.5956	59.56%
Glucocorticoid receptor binding	+	0.6771	67.71%
Aromatase binding	+	0.5636	56.36%
PPAR gamma	+	0.7508	75.08%
Honey bee toxicity	-	0.7430	74.30%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.9068	90.68%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.95%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	99.44%	90.17%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	99.11%	98.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.78%	96.09%
CHEMBL3492	P49721	Proteasome Macropain subunit	98.35%	90.24%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	95.96%	93.10%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	95.37%	97.64%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	93.77%	98.24%
CHEMBL3359	P21462	Formyl peptide receptor 1	92.50%	93.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.50%	99.17%
CHEMBL3202	P48147	Prolyl endopeptidase	91.98%	90.65%
CHEMBL4208	P20618	Proteasome component C5	91.51%	90.00%
CHEMBL1907599	P05556	Integrin alpha-4/beta-1	90.86%	92.86%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	90.85%	93.00%
CHEMBL4393	P39900	Matrix metalloproteinase 12	90.71%	92.22%
CHEMBL3837	P07711	Cathepsin L	88.90%	96.61%
CHEMBL4227	P25090	Lipoxin A4 receptor	88.79%	100.00%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	88.58%	97.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.85%	95.56%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	87.81%	97.14%
CHEMBL2514	O95665	Neurotensin receptor 2	87.77%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	86.60%	91.19%
CHEMBL1944495	P28065	Proteasome subunit beta type-9	84.98%	97.50%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.72%	99.23%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	84.30%	100.00%
CHEMBL332	P03956	Matrix metalloproteinase-1	84.24%	94.50%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.86%	96.00%
CHEMBL5103	Q969S8	Histone deacetylase 10	83.82%	90.08%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.74%	90.71%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	82.67%	96.37%
CHEMBL1741221	Q9Y4P1	Cysteine protease ATG4B	82.61%	87.50%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.01%	95.89%
CHEMBL3902	P09211	Glutathione S-transferase Pi	81.11%	93.81%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.75%	96.90%
CHEMBL237	P41145	Kappa opioid receptor	80.51%	98.10%
CHEMBL2801	Q13557	CaM kinase II delta	80.36%	84.49%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.19%	95.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139589701
• LOTUS: LTS0021428
• wikiData: Q104203103