Bacillopeptin C

Details

• Internal ID: 99584a7e-b2c2-42b4-af1c-72cb55b87fed
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Hybrid peptides
• IUPAC Name: 3-[15,21-bis(2-amino-2-oxoethyl)-3-(1-hydroxyethyl)-6,12-bis(hydroxymethyl)-18-[(4-hydroxyphenyl)methyl]-25-(11-methyldodecyl)-2,5,8,11,14,17,20,23-octaoxo-1,4,7,10,13,16,19,22-octazacyclopentacos-9-yl]propanoic acid
• SMILES (Canonical): CC(C)CCCCCCCCCCC1CC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)C(C)O)CO)CCC(=O)O)CO)CC(=O)N)CC2=CC=C(C=C2)O)CC(=O)N
• SMILES (Isomeric): CC(C)CCCCCCCCCCC1CC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)C(C)O)CO)CCC(=O)O)CO)CC(=O)N)CC2=CC=C(C=C2)O)CC(=O)N
• InChI: InChI=1S/C48H76N10O16/c1-26(2)12-10-8-6-4-5-7-9-11-13-29-21-39(65)52-33(22-37(49)63)44(70)54-32(20-28-14-16-30(62)17-15-28)43(69)55-34(23-38(50)64)45(71)57-35(24-59)46(72)53-31(18-19-40(66)67)42(68)56-36(25-60)47(73)58-41(27(3)61)48(74)51-29/h14-17,26-27,29,31-36,41,59-62H,4-13,18-25H2,1-3H3,(H2,49,63)(H2,50,64)(H,51,74)(H,52,65)(H,53,72)(H,54,70)(H,55,69)(H,56,68)(H,57,71)(H,58,73)(H,66,67)
• InChI Key: DURIFQIRQRYIFB-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₈H₇₆N₁₀O₁₆
• Molecular Weight: 1049.20 g/mol
• Exact Mass: 1048.54407637 g/mol
• Topological Polar Surface Area (TPSA): 437.00 Ų
• XlogP: 0.50
• Atomic LogP (AlogP): -3.25
• H-Bond Acceptor: 15
• H-Bond Donor: 15
• Rotatable Bonds: 23

Synonyms

• 170663-61-3

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8338	83.38%
Caco-2	-	0.8646	86.46%
Blood Brain Barrier	-	0.9000	90.00%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Mitochondria	0.6813	68.13%
OATP2B1 inhibitior	-	0.7185	71.85%
OATP1B1 inhibitior	+	0.8909	89.09%
OATP1B3 inhibitior	+	0.9143	91.43%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.9077	90.77%
P-glycoprotein inhibitior	+	0.7405	74.05%
P-glycoprotein substrate	+	0.8797	87.97%
CYP3A4 substrate	+	0.6696	66.96%
CYP2C9 substrate	+	0.6085	60.85%
CYP2D6 substrate	-	0.8373	83.73%
CYP3A4 inhibition	-	0.6209	62.09%
CYP2C9 inhibition	-	0.9406	94.06%
CYP2C19 inhibition	-	0.8985	89.85%
CYP2D6 inhibition	-	0.9161	91.61%
CYP1A2 inhibition	-	0.9102	91.02%
CYP2C8 inhibition	+	0.6023	60.23%
CYP inhibitory promiscuity	-	0.9792	97.92%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8200	82.00%
Carcinogenicity (trinary)	Non-required	0.6520	65.20%
Eye corrosion	-	0.9893	98.93%
Eye irritation	-	0.8983	89.83%
Skin irritation	-	0.7933	79.33%
Skin corrosion	-	0.9388	93.88%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3776	37.76%
Micronuclear	+	0.6900	69.00%
Hepatotoxicity	-	0.5728	57.28%
skin sensitisation	-	0.8741	87.41%
Respiratory toxicity	+	0.8111	81.11%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.8000	80.00%
Nephrotoxicity	-	0.7794	77.94%
Acute Oral Toxicity (c)	III	0.7016	70.16%
Estrogen receptor binding	+	0.7809	78.09%
Androgen receptor binding	+	0.6868	68.68%
Thyroid receptor binding	-	0.5147	51.47%
Glucocorticoid receptor binding	+	0.5556	55.56%
Aromatase binding	+	0.5992	59.92%
PPAR gamma	+	0.7272	72.72%
Honey bee toxicity	-	0.8697	86.97%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.7200	72.00%
Fish aquatic toxicity	+	0.7264	72.64%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.78%	98.95%
CHEMBL4040	P28482	MAP kinase ERK2	99.30%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.07%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.90%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.04%	91.11%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	94.87%	97.29%
CHEMBL5103	Q969S8	Histone deacetylase 10	94.78%	90.08%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.77%	99.17%
CHEMBL236	P41143	Delta opioid receptor	94.41%	99.35%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.52%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.09%	97.09%
CHEMBL2996	Q05655	Protein kinase C delta	92.95%	97.79%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	92.53%	90.71%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.20%	85.14%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.12%	95.89%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	89.82%	97.64%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	89.42%	97.23%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	89.07%	85.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	88.80%	100.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	88.53%	93.00%
CHEMBL1937	Q92769	Histone deacetylase 2	87.39%	94.75%
CHEMBL3230	O95977	Sphingosine 1-phosphate receptor Edg-6	86.09%	94.01%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	85.24%	96.47%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.95%	95.89%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.83%	95.50%
CHEMBL2514	O95665	Neurotensin receptor 2	84.33%	100.00%
CHEMBL4071	P08311	Cathepsin G	84.19%	94.64%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	83.75%	90.93%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.47%	93.56%
CHEMBL340	P08684	Cytochrome P450 3A4	82.08%	91.19%
CHEMBL3045	P05771	Protein kinase C beta	81.60%	97.63%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	81.33%	95.00%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	81.16%	82.38%
CHEMBL3024	P53350	Serine/threonine-protein kinase PLK1	80.95%	97.43%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.83%	100.00%
CHEMBL2327	P21452	Neurokinin 2 receptor	80.33%	98.89%
CHEMBL4447	Q9Y337	Kallikrein 5	80.30%	87.50%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.22%	96.90%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 45782790
• LOTUS: LTS0059665
• wikiData: Q103818722