Halobacillin

Details

• Internal ID: 489674ee-0937-469d-b5be-ce636ad7863e
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
• IUPAC Name: 2-[(3S,6S,9S,12S,15S,18S,21S,25R)-21-(3-amino-3-oxopropyl)-3-[(2R)-butan-2-yl]-25-dodecyl-6,15,18-tris(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-9-yl]acetic acid
• InChI: InChI=1S/C53H94N8O12/c1-12-14-15-16-17-18-19-20-21-22-23-36-29-43(63)55-37(24-25-42(54)62)47(66)56-38(26-31(3)4)48(67)57-39(27-32(5)6)50(69)60-45(34(9)10)52(71)59-41(30-44(64)65)49(68)58-40(28-33(7)8)51(70)61-46(35(11)13-2)53(72)73-36/h31-41,45-46H,12-30H2,1-11H3,(H2,54,62)(H,55,63)(H,56,66)(H,57,67)(H,58,68)(H,59,71)(H,60,69)(H,61,70)(H,64,65)/t35-,36-,37+,38+,39+,40+,41+,45+,46+/m1/s1
• InChI Key: IJMDOTXFQGFKQU-ZVHYYWKSSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₃H₉₄N₈O₁₂
• Molecular Weight: 1035.40 g/mol
• Exact Mass: 1034.69912046 g/mol
• Topological Polar Surface Area (TPSA): 310.00 Ų
• XlogP: 8.50
• Atomic LogP (AlogP): 4.59
• H-Bond Acceptor: 11
• H-Bond Donor: 9
• Rotatable Bonds: 25

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.5881	58.81%
Caco-2	-	0.8580	85.80%
Blood Brain Barrier	-	0.8750	87.50%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.5611	56.11%
OATP2B1 inhibitior	-	0.8589	85.89%
OATP1B1 inhibitior	+	0.8401	84.01%
OATP1B3 inhibitior	+	0.8764	87.64%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8140	81.40%
BSEP inhibitior	+	0.9369	93.69%
P-glycoprotein inhibitior	+	0.7430	74.30%
P-glycoprotein substrate	+	0.8546	85.46%
CYP3A4 substrate	+	0.6315	63.15%
CYP2C9 substrate	+	0.6141	61.41%
CYP2D6 substrate	-	0.8823	88.23%
CYP3A4 inhibition	-	0.6633	66.33%
CYP2C9 inhibition	-	0.9336	93.36%
CYP2C19 inhibition	-	0.9152	91.52%
CYP2D6 inhibition	-	0.9278	92.78%
CYP1A2 inhibition	-	0.9155	91.55%
CYP2C8 inhibition	-	0.5608	56.08%
CYP inhibitory promiscuity	-	0.9857	98.57%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.6433	64.33%
Eye corrosion	-	0.9866	98.66%
Eye irritation	-	0.8978	89.78%
Skin irritation	-	0.7860	78.60%
Skin corrosion	-	0.9286	92.86%
Ames mutagenesis	-	0.8600	86.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4335	43.35%
Micronuclear	+	0.7400	74.00%
Hepatotoxicity	+	0.6177	61.77%
skin sensitisation	-	0.8697	86.97%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	-	0.6567	65.67%
Acute Oral Toxicity (c)	III	0.6970	69.70%
Estrogen receptor binding	+	0.8129	81.29%
Androgen receptor binding	+	0.6509	65.09%
Thyroid receptor binding	-	0.4872	48.72%
Glucocorticoid receptor binding	+	0.6082	60.82%
Aromatase binding	+	0.6860	68.60%
PPAR gamma	+	0.7449	74.49%
Honey bee toxicity	-	0.8617	86.17%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.6110	61.10%
Fish aquatic toxicity	-	0.3684	36.84%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.34%	98.95%
CHEMBL220	P22303	Acetylcholinesterase	97.68%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.67%	96.09%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	95.65%	96.47%
CHEMBL299	P17252	Protein kinase C alpha	95.09%	98.03%
CHEMBL2996	Q05655	Protein kinase C delta	94.93%	97.79%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.81%	97.25%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	94.13%	95.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.87%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.57%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.56%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.59%	97.09%
CHEMBL5103	Q969S8	Histone deacetylase 10	91.75%	90.08%
CHEMBL230	P35354	Cyclooxygenase-2	91.45%	89.63%
CHEMBL3359	P21462	Formyl peptide receptor 1	91.36%	93.56%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	91.30%	97.29%
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	89.76%	90.24%
CHEMBL4227	P25090	Lipoxin A4 receptor	89.11%	100.00%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	88.89%	96.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	88.47%	95.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.19%	95.56%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	87.87%	82.38%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	87.75%	92.32%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	86.80%	100.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	86.80%	93.00%
CHEMBL4071	P08311	Cathepsin G	85.23%	94.64%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.80%	99.23%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	84.27%	97.64%
CHEMBL1937	Q92769	Histone deacetylase 2	84.11%	94.75%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	84.10%	98.75%
CHEMBL2443	P49862	Kallikrein 7	83.19%	94.00%
CHEMBL1949	P62937	Cyclophilin A	82.51%	98.57%
CHEMBL209	P07477	Trypsin I	82.48%	90.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.10%	90.71%
CHEMBL1781	P11387	DNA topoisomerase I	81.78%	97.00%
CHEMBL4296	Q15858	Sodium channel protein type IX alpha subunit	81.03%	96.11%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	80.85%	95.71%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.19%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139584620
• LOTUS: LTS0083716
• wikiData: Q77372477