Klebsazolicin

Details

• Internal ID: dfbb34af-585a-4a0a-bbd7-86f0b3052f16
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
• IUPAC Name: 2-[[(2S)-2-[[2-[[2-[[(2S,3R)-2-[[2-[(1S)-3-amino-1-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[(1S)-3-amino-1-[[(2S)-2-[[2-[(1S)-1-[[(2S)-2-[[2-[(1S)-3-amino-1-[[2-[[1-[(2S)-2-[[(2S,5S)-2-(3-amino-3-oxopropyl)-5-(hydroxymethyl)-6-oxo-2,5-dihydro-1H-pyrazin-3-yl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-oxopropyl]-1,3-thiazole-4-carbonyl]amino]propanoyl]amino]-2-hydroxyethyl]-1,3-thiazole-4-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-oxopropyl]-1,3-oxazole-4-carbonyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-oxopropyl]-1,3-thiazole-4-carbonyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]acetyl]amino]-4-methylpentanoyl]amino]acetic acid
• SMILES (Canonical): CC(C)CC(C(=O)NCC(=O)O)NC(=O)CNC(=O)CNC(=O)C(C(C)O)NC(=O)C1=CSC(=N1)C(CC(=O)N)NC(=O)C(C)NC(=O)C(CO)NC(=O)C(C)NC(=O)C2=COC(=N2)C(CC(=O)N)NC(=O)C(CO)NC(=O)C3=CSC(=N3)C(CO)NC(=O)C(C)NC(=O)C4=CSC(=N4)C(CC(=O)N)NC(=O)CNC(=O)C5CCCN5C(=O)C(CO)NC6=NC(C(=O)NC6CCC(=O)N)CO
• SMILES (Isomeric): C[C@H]([C@@H](C(=O)NCC(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)O)NC(=O)C1=CSC(=N1)[C@H](CC(=O)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)C2=COC(=N2)[C@H](CC(=O)N)NC(=O)[C@H](CO)NC(=O)C3=CSC(=N3)[C@H](CO)NC(=O)[C@H](C)NC(=O)C4=CSC(=N4)[C@H](CC(=O)N)NC(=O)CNC(=O)C5CCCN5C(=O)[C@H](CO)NC6=N[C@H](C(=O)N[C@H]6CCC(=O)N)CO)O
• InChI: InChI=1S/C76H107N27O30S3/c1-29(2)12-35(62(122)84-19-56(117)118)88-54(115)17-81-53(114)16-83-71(131)57(33(6)109)102-69(129)47-28-135-74(100-47)38(15-52(80)113)94-59(119)30(3)85-63(123)40(21-105)95-60(120)31(4)86-66(126)44-25-133-72(98-44)36(13-50(78)111)93-65(125)41(22-106)96-68(128)46-27-136-75(101-46)42(23-107)97-61(121)32(5)87-67(127)45-26-134-73(99-45)37(14-51(79)112)89-55(116)18-82-70(130)48-8-7-11-103(48)76(132)43(24-108)91-58-34(9-10-49(77)110)92-64(124)39(20-104)90-58/h25-43,48,57,104-109H,7-24H2,1-6H3,(H2,77,110)(H2,78,111)(H2,79,112)(H2,80,113)(H,81,114)(H,82,130)(H,83,131)(H,84,122)(H,85,123)(H,86,126)(H,87,127)(H,88,115)(H,89,116)(H,90,91)(H,92,124)(H,93,125)(H,94,119)(H,95,120)(H,96,128)(H,97,121)(H,102,129)(H,117,118)/t30-,31-,32-,33+,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,48?,57-/m0/s1
• InChI Key: RSVIJELKMXTPMI-CKSXXEILSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇₆H₁₀₇N₂₇O₃₀S₃
• Molecular Weight: 1975.00 g/mol
• Exact Mass: 1973.6839286 g/mol
• Topological Polar Surface Area (TPSA): 991.00 Ų
• XlogP: -12.80
• Atomic LogP (AlogP): -13.27
• H-Bond Acceptor: 38
• H-Bond Donor: 28
• Rotatable Bonds: 54

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5775	57.75%
Caco-2	-	0.8607	86.07%
Blood Brain Barrier	-	0.9250	92.50%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Lysosomes	0.4938	49.38%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8129	81.29%
OATP1B3 inhibitior	+	0.9367	93.67%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.9465	94.65%
P-glycoprotein inhibitior	+	0.7418	74.18%
P-glycoprotein substrate	+	0.8568	85.68%
CYP3A4 substrate	+	0.7513	75.13%
CYP2C9 substrate	+	0.8031	80.31%
CYP2D6 substrate	-	0.8570	85.70%
CYP3A4 inhibition	-	0.9129	91.29%
CYP2C9 inhibition	-	0.8633	86.33%
CYP2C19 inhibition	-	0.7969	79.69%
CYP2D6 inhibition	-	0.8963	89.63%
CYP1A2 inhibition	-	0.8609	86.09%
CYP2C8 inhibition	+	0.8124	81.24%
CYP inhibitory promiscuity	-	0.9526	95.26%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.5884	58.84%
Eye corrosion	-	0.9844	98.44%
Eye irritation	-	0.8954	89.54%
Skin irritation	-	0.7581	75.81%
Skin corrosion	-	0.9197	91.97%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7157	71.57%
Micronuclear	+	0.8700	87.00%
Hepatotoxicity	-	0.5490	54.90%
skin sensitisation	-	0.8357	83.57%
Respiratory toxicity	+	0.8556	85.56%
Reproductive toxicity	+	0.9778	97.78%
Mitochondrial toxicity	+	0.9750	97.50%
Nephrotoxicity	-	0.7867	78.67%
Acute Oral Toxicity (c)	III	0.5613	56.13%
Estrogen receptor binding	-	0.5627	56.27%
Androgen receptor binding	+	0.7584	75.84%
Thyroid receptor binding	+	0.7825	78.25%
Glucocorticoid receptor binding	+	0.8268	82.68%
Aromatase binding	+	0.8131	81.31%
PPAR gamma	+	0.7500	75.00%
Honey bee toxicity	-	0.6566	65.66%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.7318	73.18%

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%
CHEMBL230	P35354	Cyclooxygenase-2	99.85%	89.63%
CHEMBL4040	P28482	MAP kinase ERK2	99.54%	83.82%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	98.70%	93.10%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	98.59%	88.42%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	97.94%	98.33%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	97.03%	96.21%
CHEMBL2730	P21980	Protein-glutamine gamma-glutamyltransferase	96.89%	92.38%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.75%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.57%	94.45%
CHEMBL4801	P29466	Caspase-1	95.73%	96.85%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	95.38%	95.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	95.27%	90.71%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.20%	91.11%
CHEMBL1873	P00750	Tissue-type plasminogen activator	94.99%	93.33%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.93%	97.25%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	94.45%	99.23%
CHEMBL4588	P22894	Matrix metalloproteinase 8	93.87%	94.66%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	93.78%	97.64%
CHEMBL1255126	O15151	Protein Mdm4	93.67%	90.20%
CHEMBL3359	P21462	Formyl peptide receptor 1	93.59%	93.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	93.12%	96.00%
CHEMBL2514	O95665	Neurotensin receptor 2	92.61%	100.00%
CHEMBL1944495	P28065	Proteasome subunit beta type-9	92.50%	97.50%
CHEMBL1907589	P17787	Neuronal acetylcholine receptor; alpha4/beta2	92.36%	94.55%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.21%	85.14%
CHEMBL204	P00734	Thrombin	92.08%	96.01%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	91.14%	82.38%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.99%	97.09%
CHEMBL4227	P25090	Lipoxin A4 receptor	89.96%	100.00%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	89.76%	95.71%
CHEMBL228	P31645	Serotonin transporter	89.71%	95.51%
CHEMBL340	P08684	Cytochrome P450 3A4	89.37%	91.19%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	88.98%	100.00%
CHEMBL259	P32245	Melanocortin receptor 4	88.74%	95.38%
CHEMBL1801	P00747	Plasminogen	88.56%	92.44%
CHEMBL213	P08588	Beta-1 adrenergic receptor	88.24%	95.56%
CHEMBL221	P23219	Cyclooxygenase-1	87.44%	90.17%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.98%	99.17%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	86.95%	96.90%
CHEMBL3384	Q16512	Protein kinase N1	86.77%	80.71%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	86.18%	93.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.64%	95.56%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	85.01%	96.03%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	84.78%	96.47%
CHEMBL2243	O00519	Anandamide amidohydrolase	84.23%	97.53%
CHEMBL3176	O43603	Galanin receptor 2	83.58%	98.89%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	82.80%	85.00%
CHEMBL237	P41145	Kappa opioid receptor	82.61%	98.10%
CHEMBL1881	P43116	Prostanoid EP2 receptor	82.12%	93.00%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	81.81%	87.67%
CHEMBL3729	P22748	Carbonic anhydrase IV	81.35%	99.23%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.89%	97.14%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	80.84%	98.24%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146684557
• LOTUS: LTS0183995
• wikiData: Q105244905