Anteiso-C17 bacillomycin D

Details

• Internal ID: a44c7638-9095-4014-9a28-4e6c39553ace
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Hybrid peptides
• IUPAC Name: 3-[(3R,6R,9S,13R,16S,19R,22S,25S)-3,9-bis(2-amino-2-oxoethyl)-16-(1-hydroxyethyl)-19-(hydroxymethyl)-6-[(4-hydroxyphenyl)methyl]-13-(11-methyltridecyl)-2,5,8,11,15,18,21,24-octaoxo-1,4,7,10,14,17,20,23-octazabicyclo[23.3.0]octacosan-22-yl]propanoic acid
• SMILES (Canonical): CCC(C)CCCCCCCCCCC1CC(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)C(C)O)CO)CCC(=O)O)CC(=O)N)CC3=CC=C(C=C3)O)CC(=O)N
• SMILES (Isomeric): CCC(C)CCCCCCCCCC[C@@H]1CC(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1)C(C)O)CO)CCC(=O)O)CC(=O)N)CC3=CC=C(C=C3)O)CC(=O)N
• InChI: InChI=1S/C51H80N10O15/c1-4-29(2)14-11-9-7-5-6-8-10-12-15-32-25-42(67)55-36(26-40(52)65)47(72)57-35(24-31-17-19-33(64)20-18-31)46(71)58-37(27-41(53)66)51(76)61-23-13-16-39(61)49(74)56-34(21-22-43(68)69)45(70)59-38(28-62)48(73)60-44(30(3)63)50(75)54-32/h17-20,29-30,32,34-39,44,62-64H,4-16,21-28H2,1-3H3,(H2,52,65)(H2,53,66)(H,54,75)(H,55,67)(H,56,74)(H,57,72)(H,58,71)(H,59,70)(H,60,73)(H,68,69)/t29?,30?,32-,34+,35-,36+,37-,38-,39+,44+/m1/s1
• InChI Key: ZUUBJNJPFAIYLD-QIPBMDSUSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₁H₈₀N₁₀O₁₅
• Molecular Weight: 1073.20 g/mol
• Exact Mass: 1072.58046188 g/mol
• Topological Polar Surface Area (TPSA): 408.00 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): -1.34
• H-Bond Acceptor: 14
• H-Bond Donor: 13
• Rotatable Bonds: 23

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8211	82.11%
Caco-2	-	0.8639	86.39%
Blood Brain Barrier	-	0.8750	87.50%
Human oral bioavailability	-	0.7714	77.14%
Subcellular localzation	Mitochondria	0.4318	43.18%
OATP2B1 inhibitior	-	0.7208	72.08%
OATP1B1 inhibitior	+	0.8655	86.55%
OATP1B3 inhibitior	+	0.9282	92.82%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.8877	88.77%
P-glycoprotein inhibitior	+	0.7421	74.21%
P-glycoprotein substrate	+	0.8802	88.02%
CYP3A4 substrate	+	0.7071	70.71%
CYP2C9 substrate	+	0.5991	59.91%
CYP2D6 substrate	-	0.8162	81.62%
CYP3A4 inhibition	-	0.9113	91.13%
CYP2C9 inhibition	-	0.9400	94.00%
CYP2C19 inhibition	-	0.9268	92.68%
CYP2D6 inhibition	-	0.8747	87.47%
CYP1A2 inhibition	-	0.9231	92.31%
CYP2C8 inhibition	+	0.7284	72.84%
CYP inhibitory promiscuity	-	0.9647	96.47%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8100	81.00%
Carcinogenicity (trinary)	Non-required	0.6272	62.72%
Eye corrosion	-	0.9897	98.97%
Eye irritation	-	0.8984	89.84%
Skin irritation	-	0.7909	79.09%
Skin corrosion	-	0.9320	93.20%
Ames mutagenesis	-	0.6470	64.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.6448	64.48%
Micronuclear	+	0.7900	79.00%
Hepatotoxicity	-	0.5303	53.03%
skin sensitisation	-	0.8851	88.51%
Respiratory toxicity	+	0.8444	84.44%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.8750	87.50%
Nephrotoxicity	-	0.7112	71.12%
Acute Oral Toxicity (c)	III	0.5440	54.40%
Estrogen receptor binding	+	0.7795	77.95%
Androgen receptor binding	+	0.6592	65.92%
Thyroid receptor binding	-	0.5365	53.65%
Glucocorticoid receptor binding	-	0.4719	47.19%
Aromatase binding	+	0.6221	62.21%
PPAR gamma	+	0.7423	74.23%
Honey bee toxicity	-	0.8325	83.25%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	+	0.7976	79.76%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.93%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.48%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.96%	94.45%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	97.59%	82.38%
CHEMBL5103	Q969S8	Histone deacetylase 10	96.42%	90.08%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.18%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.48%	85.14%
CHEMBL5608	Q16288	NT-3 growth factor receptor	95.33%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.72%	97.09%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	94.18%	100.00%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	94.17%	97.64%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.11%	95.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	93.95%	90.71%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	93.28%	93.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.20%	99.17%
CHEMBL4040	P28482	MAP kinase ERK2	91.96%	83.82%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	91.06%	97.29%
CHEMBL3024	P53350	Serine/threonine-protein kinase PLK1	87.80%	97.43%
CHEMBL206	P03372	Estrogen receptor alpha	86.90%	97.64%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	86.66%	95.00%
CHEMBL3524	P56524	Histone deacetylase 4	86.38%	92.97%
CHEMBL2514	O95665	Neurotensin receptor 2	86.03%	100.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	85.99%	95.50%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.20%	97.25%
CHEMBL4447	Q9Y337	Kallikrein 5	85.06%	87.50%
CHEMBL2443	P49862	Kallikrein 7	84.25%	94.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	84.02%	96.47%
CHEMBL4071	P08311	Cathepsin G	83.80%	94.64%
CHEMBL3230	O95977	Sphingosine 1-phosphate receptor Edg-6	82.99%	94.01%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	82.82%	98.46%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.72%	95.89%
CHEMBL1902	P62942	FK506-binding protein 1A	82.13%	97.05%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.83%	93.56%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	81.71%	90.93%
CHEMBL236	P41143	Delta opioid receptor	81.33%	99.35%
CHEMBL340	P08684	Cytochrome P450 3A4	80.94%	91.19%
CHEMBL220	P22303	Acetylcholinesterase	80.79%	94.45%
CHEMBL4330	Q9NS75	Cysteinyl leukotriene receptor 2	80.73%	98.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.00%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139585232
• LOTUS: LTS0181286
• wikiData: Q77386387