Bacillomycin Lc 0

Details

• Internal ID: 2fbfc551-3f87-49d5-9b29-5f0cb2fc7cc3
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Hybrid peptides
• IUPAC Name: 3-[(3S,6R,9S,12S,15R,18R,21S,25R)-15,21-bis(2-amino-2-oxoethyl)-3-[(1R)-1-hydroxyethyl]-6,12-bis(hydroxymethyl)-18-[(4-hydroxyphenyl)methyl]-2,5,8,11,14,17,20,23-octaoxo-25-undecyl-1,4,7,10,13,16,19,22-octazacyclopentacos-9-yl]propanoic acid
• InChI: InChI=1S/C46H72N10O16/c1-3-4-5-6-7-8-9-10-11-12-27-20-37(63)50-31(21-35(47)61)42(68)52-30(19-26-13-15-28(60)16-14-26)41(67)53-32(22-36(48)62)43(69)55-33(23-57)44(70)51-29(17-18-38(64)65)40(66)54-34(24-58)45(71)56-39(25(2)59)46(72)49-27/h13-16,25,27,29-34,39,57-60H,3-12,17-24H2,1-2H3,(H2,47,61)(H2,48,62)(H,49,72)(H,50,63)(H,51,70)(H,52,68)(H,53,67)(H,54,66)(H,55,69)(H,56,71)(H,64,65)/t25-,27-,29+,30-,31+,32-,33+,34-,39+/m1/s1
• InChI Key: JWFQJTGXLDRHIF-RVHIWUEZSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₆H₇₂N₁₀O₁₆
• Molecular Weight: 1021.10 g/mol
• Exact Mass: 1020.51277625 g/mol
• Topological Polar Surface Area (TPSA): 437.00 Ų
• XlogP: -0.30
• Atomic LogP (AlogP): -3.88
• H-Bond Acceptor: 15
• H-Bond Donor: 15
• Rotatable Bonds: 22

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8733	87.33%
Caco-2	-	0.8679	86.79%
Blood Brain Barrier	-	0.8000	80.00%
Human oral bioavailability	-	0.8000	80.00%
Subcellular localzation	Mitochondria	0.6742	67.42%
OATP2B1 inhibitior	-	0.7184	71.84%
OATP1B1 inhibitior	+	0.8529	85.29%
OATP1B3 inhibitior	+	0.9190	91.90%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.9011	90.11%
P-glycoprotein inhibitior	+	0.7398	73.98%
P-glycoprotein substrate	+	0.8774	87.74%
CYP3A4 substrate	+	0.6478	64.78%
CYP2C9 substrate	-	0.6049	60.49%
CYP2D6 substrate	-	0.8371	83.71%
CYP3A4 inhibition	-	0.7617	76.17%
CYP2C9 inhibition	-	0.9472	94.72%
CYP2C19 inhibition	-	0.8802	88.02%
CYP2D6 inhibition	-	0.8872	88.72%
CYP1A2 inhibition	-	0.8672	86.72%
CYP2C8 inhibition	+	0.6638	66.38%
CYP inhibitory promiscuity	-	0.9760	97.60%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8000	80.00%
Carcinogenicity (trinary)	Non-required	0.6704	67.04%
Eye corrosion	-	0.9901	99.01%
Eye irritation	-	0.8991	89.91%
Skin irritation	-	0.8013	80.13%
Skin corrosion	-	0.9430	94.30%
Ames mutagenesis	-	0.6478	64.78%
Human Ether-a-go-go-Related Gene inhibition	-	0.4185	41.85%
Micronuclear	+	0.7400	74.00%
Hepatotoxicity	-	0.6174	61.74%
skin sensitisation	-	0.8757	87.57%
Respiratory toxicity	+	0.7667	76.67%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	-	0.7279	72.79%
Acute Oral Toxicity (c)	III	0.7211	72.11%
Estrogen receptor binding	+	0.7682	76.82%
Androgen receptor binding	+	0.6750	67.50%
Thyroid receptor binding	-	0.5056	50.56%
Glucocorticoid receptor binding	-	0.4721	47.21%
Aromatase binding	+	0.6103	61.03%
PPAR gamma	+	0.7195	71.95%
Honey bee toxicity	-	0.8981	89.81%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5587	55.87%
Fish aquatic toxicity	+	0.7332	73.32%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.88%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.09%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.89%	94.45%
CHEMBL4040	P28482	MAP kinase ERK2	98.63%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.45%	91.11%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	97.44%	97.29%
CHEMBL3060	Q9Y345	Glycine transporter 2	96.50%	99.17%
CHEMBL2996	Q05655	Protein kinase C delta	96.10%	97.79%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	94.00%	100.00%
CHEMBL5103	Q969S8	Histone deacetylase 10	93.64%	90.08%
CHEMBL236	P41143	Delta opioid receptor	92.76%	99.35%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.71%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.43%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.19%	97.25%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	92.04%	97.64%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.52%	95.89%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	89.98%	90.71%
CHEMBL3230	O95977	Sphingosine 1-phosphate receptor Edg-6	88.83%	94.01%
CHEMBL4071	P08311	Cathepsin G	87.61%	94.64%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	87.24%	97.23%
CHEMBL1907589	P17787	Neuronal acetylcholine receptor; alpha4/beta2	87.15%	94.55%
CHEMBL299	P17252	Protein kinase C alpha	86.13%	98.03%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	85.81%	93.00%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	85.14%	95.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.09%	93.56%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.87%	95.50%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	83.77%	96.47%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	83.74%	85.00%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	83.27%	92.08%
CHEMBL4447	Q9Y337	Kallikrein 5	82.82%	87.50%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.51%	100.00%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	82.46%	92.86%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.07%	95.50%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	81.33%	96.00%
CHEMBL340	P08684	Cytochrome P450 3A4	81.27%	91.19%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	80.95%	82.38%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	80.93%	92.88%
CHEMBL2327	P21452	Neurokinin 2 receptor	80.84%	98.89%
CHEMBL2514	O95665	Neurotensin receptor 2	80.61%	100.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.41%	96.90%
CHEMBL3045	P05771	Protein kinase C beta	80.17%	97.63%
CHEMBL3024	P53350	Serine/threonine-protein kinase PLK1	80.17%	97.43%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10653599
• LOTUS: LTS0237051
• wikiData: Q105136127