Cephaibol B

Details

• Internal ID: cc61e597-fc94-4751-b696-e6f64149f549
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: 2-[[1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-acetamido-3-phenylpropanoyl)amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-2-methylbutanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-2-methylbutanoyl]amino]-2-methylpropanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-N-[1-[4-hydroxy-2-[[1-[2-[(1-hydroxy-3-phenylpropan-2-yl)carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxobutan-2-yl]pentanediamide
• InChI: InChI=1S/C83H129N17O20/c1-20-81(17,97-70(115)78(11,12)95-69(114)77(9,10)94-68(113)76(7,8)90-63(108)56(86-48(6)102)40-50-32-27-24-28-33-50)71(116)85-43-61(106)88-55(38-47(4)5)64(109)92-82(18,21-2)72(117)96-80(15,16)74(119)99-44-52(103)41-58(99)66(111)89-54(35-36-60(84)105)62(107)93-83(19,22-3)75(120)100-45-53(104)42-59(100)67(112)91-79(13,14)73(118)98-37-29-34-57(98)65(110)87-51(46-101)39-49-30-25-23-26-31-49/h23-28,30-33,47,51-59,101,103-104H,20-22,29,34-46H2,1-19H3,(H2,84,105)(H,85,116)(H,86,102)(H,87,110)(H,88,106)(H,89,111)(H,90,108)(H,91,112)(H,92,109)(H,93,107)(H,94,113)(H,95,114)(H,96,117)(H,97,115)
• InChI Key: DGKRSIOCIYNNHE-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈₃H₁₂₉N₁₇O₂₀
• Molecular Weight: 1685.00 g/mol
• Exact Mass: 1683.95997957 g/mol
• Topological Polar Surface Area (TPSA): 543.00 Ų
• XlogP: 0.50
• Atomic LogP (AlogP): -1.91
• H-Bond Acceptor: 20
• H-Bond Donor: 17
• Rotatable Bonds: 41

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8802	88.02%
Caco-2	-	0.8611	86.11%
Blood Brain Barrier	-	0.8500	85.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Lysosomes	0.5510	55.10%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8487	84.87%
OATP1B3 inhibitior	+	0.9310	93.10%
MATE1 inhibitior	-	0.9012	90.12%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.9788	97.88%
P-glycoprotein inhibitior	+	0.7419	74.19%
P-glycoprotein substrate	+	0.8694	86.94%
CYP3A4 substrate	+	0.7521	75.21%
CYP2C9 substrate	-	0.7958	79.58%
CYP2D6 substrate	-	0.8176	81.76%
CYP3A4 inhibition	+	0.8429	84.29%
CYP2C9 inhibition	-	0.8072	80.72%
CYP2C19 inhibition	-	0.7374	73.74%
CYP2D6 inhibition	-	0.7827	78.27%
CYP1A2 inhibition	-	0.9575	95.75%
CYP2C8 inhibition	+	0.7140	71.40%
CYP inhibitory promiscuity	-	0.9258	92.58%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7100	71.00%
Carcinogenicity (trinary)	Non-required	0.6147	61.47%
Eye corrosion	-	0.9906	99.06%
Eye irritation	-	0.8954	89.54%
Skin irritation	-	0.7960	79.60%
Skin corrosion	-	0.9172	91.72%
Ames mutagenesis	-	0.5878	58.78%
Human Ether-a-go-go-Related Gene inhibition	+	0.7123	71.23%
Micronuclear	+	0.7800	78.00%
Hepatotoxicity	+	0.5032	50.32%
skin sensitisation	-	0.8903	89.03%
Respiratory toxicity	+	0.8222	82.22%
Reproductive toxicity	+	0.9444	94.44%
Mitochondrial toxicity	+	0.9000	90.00%
Nephrotoxicity	-	0.9076	90.76%
Acute Oral Toxicity (c)	III	0.6509	65.09%
Estrogen receptor binding	-	0.5582	55.82%
Androgen receptor binding	+	0.7708	77.08%
Thyroid receptor binding	+	0.7848	78.48%
Glucocorticoid receptor binding	+	0.8377	83.77%
Aromatase binding	+	0.8006	80.06%
PPAR gamma	+	0.7725	77.25%
Honey bee toxicity	-	0.7110	71.10%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5749	57.49%
Fish aquatic toxicity	+	0.8535	85.35%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.92%	98.95%
CHEMBL3837	P07711	Cathepsin L	99.47%	96.61%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.01%	96.09%
CHEMBL220	P22303	Acetylcholinesterase	98.56%	94.45%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	98.35%	98.33%
CHEMBL221	P23219	Cyclooxygenase-1	98.15%	90.17%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	97.72%	97.14%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	96.75%	96.03%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	96.28%	82.69%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	96.03%	97.64%
CHEMBL340	P08684	Cytochrome P450 3A4	95.79%	91.19%
CHEMBL1914	P06276	Butyrylcholinesterase	95.50%	95.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	95.07%	93.56%
CHEMBL259	P32245	Melanocortin receptor 4	94.79%	95.38%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.56%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.41%	91.11%
CHEMBL4227	P25090	Lipoxin A4 receptor	92.69%	100.00%
CHEMBL2514	O95665	Neurotensin receptor 2	91.99%	100.00%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	90.94%	98.94%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	90.73%	97.23%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	90.52%	93.00%
CHEMBL1944495	P28065	Proteasome subunit beta type-9	90.27%	97.50%
CHEMBL4123	P30989	Neurotensin receptor 1	89.99%	96.67%
CHEMBL1255126	O15151	Protein Mdm4	89.64%	90.20%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	89.63%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.55%	95.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.54%	96.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	88.18%	96.47%
CHEMBL5939	Q9NZ08	Endoplasmic reticulum aminopeptidase 1	87.65%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.49%	95.89%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	87.40%	95.50%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.16%	90.71%
CHEMBL5701	Q9H2K8	Serine/threonine-protein kinase TAO3	87.10%	96.67%
CHEMBL2664	P23526	Adenosylhomocysteinase	85.76%	86.67%
CHEMBL2535	P11166	Glucose transporter	85.34%	98.75%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	85.28%	91.81%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.57%	99.17%
CHEMBL4777	P25929	Neuropeptide Y receptor type 1	84.43%	96.67%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.40%	95.89%
CHEMBL3024	P53350	Serine/threonine-protein kinase PLK1	84.38%	97.43%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	83.97%	89.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.83%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.67%	97.25%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.32%	96.95%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	81.92%	95.83%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.37%	89.00%
CHEMBL5028	O14672	ADAM10	81.29%	97.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 21129157
• LOTUS: LTS0046991
• wikiData: Q77565480