Cepacidine A2

Details

• Internal ID: 71d4fc3b-2b27-412b-8c82-7ac6da95b77f
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Hybrid peptides
• IUPAC Name: 2-[25-amino-19-[6-amino-4-hydroxy-2-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxypentadecyl]-22-(2-amino-2-oxoethyl)-12-[hydroxy-(4-hydroxyphenyl)methyl]-6,15-bis(hydroxymethyl)-2,5,8,11,14,17,21,24-octaoxo-1,4,7,10,13,16,20,23-octazacycloheptacos-9-yl]acetic acid
• InChI: InChI=1S/C52H85N11O21/c1-2-3-4-5-6-7-8-9-27(53)16-30(67)19-31(84-52-45(76)44(75)37(68)25-83-52)17-28-18-39(70)59-36(24-65)50(81)63-42(43(74)26-10-12-29(66)13-11-26)51(82)61-34(21-41(72)73)49(80)62-35(23-64)47(78)57-22-40(71)56-15-14-32(54)46(77)60-33(20-38(55)69)48(79)58-28/h10-13,27-28,30-37,42-45,52,64-68,74-76H,2-9,14-25,53-54H2,1H3,(H2,55,69)(H,56,71)(H,57,78)(H,58,79)(H,59,70)(H,60,77)(H,61,82)(H,62,80)(H,63,81)(H,72,73)/t27?,28?,30?,31?,32?,33?,34?,35?,36?,37-,42?,43?,44+,45-,52?/m1/s1
• InChI Key: HWQREZWVXGVHJC-PBLGGKLNSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₂H₈₅N₁₁O₂₁
• Molecular Weight: 1200.30 g/mol
• Exact Mass: 1199.59214876 g/mol
• Topological Polar Surface Area (TPSA): 546.00 Ų
• XlogP: -6.90
• Atomic LogP (AlogP): -7.15
• H-Bond Acceptor: 22
• H-Bond Donor: 20
• Rotatable Bonds: 24

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.6605	66.05%
Caco-2	-	0.8601	86.01%
Blood Brain Barrier	-	0.8750	87.50%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.3485	34.85%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8167	81.67%
OATP1B3 inhibitior	+	0.9289	92.89%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.9008	90.08%
P-glycoprotein inhibitior	+	0.7409	74.09%
P-glycoprotein substrate	+	0.8844	88.44%
CYP3A4 substrate	+	0.7369	73.69%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8446	84.46%
CYP3A4 inhibition	-	0.8117	81.17%
CYP2C9 inhibition	-	0.9261	92.61%
CYP2C19 inhibition	-	0.8734	87.34%
CYP2D6 inhibition	-	0.8310	83.10%
CYP1A2 inhibition	-	0.9056	90.56%
CYP2C8 inhibition	+	0.8261	82.61%
CYP inhibitory promiscuity	-	0.9111	91.11%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.6493	64.93%
Eye corrosion	-	0.9892	98.92%
Eye irritation	-	0.8964	89.64%
Skin irritation	-	0.7700	77.00%
Skin corrosion	-	0.9395	93.95%
Ames mutagenesis	-	0.5732	57.32%
Human Ether-a-go-go-Related Gene inhibition	+	0.6928	69.28%
Micronuclear	+	0.8200	82.00%
Hepatotoxicity	+	0.5327	53.27%
skin sensitisation	-	0.8729	87.29%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	+	0.9333	93.33%
Mitochondrial toxicity	+	0.8875	88.75%
Nephrotoxicity	-	0.5801	58.01%
Acute Oral Toxicity (c)	III	0.6940	69.40%
Estrogen receptor binding	+	0.6795	67.95%
Androgen receptor binding	+	0.6996	69.96%
Thyroid receptor binding	+	0.5527	55.27%
Glucocorticoid receptor binding	+	0.6319	63.19%
Aromatase binding	+	0.6652	66.52%
PPAR gamma	+	0.7053	70.53%
Honey bee toxicity	-	0.6956	69.56%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5227	52.27%
Fish aquatic toxicity	+	0.6877	68.77%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.77%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.71%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.27%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	98.91%	83.82%
CHEMBL3137262	O60341	LSD1/CoREST complex	98.71%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.01%	94.45%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	96.04%	97.64%
CHEMBL5103	Q969S8	Histone deacetylase 10	96.04%	90.08%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.84%	99.17%
CHEMBL2996	Q05655	Protein kinase C delta	95.80%	97.79%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	94.36%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.35%	97.25%
CHEMBL242	Q92731	Estrogen receptor beta	92.81%	98.35%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	91.50%	95.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.77%	95.89%
CHEMBL226	P30542	Adenosine A1 receptor	90.64%	95.93%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.55%	89.00%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	90.32%	91.71%
CHEMBL3359	P21462	Formyl peptide receptor 1	90.09%	93.56%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.53%	95.56%
CHEMBL4581	P52732	Kinesin-like protein 1	87.81%	93.18%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	87.24%	96.47%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	86.96%	91.81%
CHEMBL299	P17252	Protein kinase C alpha	85.81%	98.03%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.76%	90.71%
CHEMBL4227	P25090	Lipoxin A4 receptor	85.60%	100.00%
CHEMBL4071	P08311	Cathepsin G	84.95%	94.64%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	84.68%	94.62%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	83.88%	92.88%
CHEMBL255	P29275	Adenosine A2b receptor	82.75%	98.59%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.56%	86.33%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.48%	94.33%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	82.17%	96.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.95%	93.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.57%	96.90%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	80.73%	89.67%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.44%	95.50%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.41%	92.94%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.15%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139586182
• LOTUS: LTS0048750
• wikiData: Q77500822