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Bacitracin F

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 8624d51d-a592-4918-a271-ea94033e090a
Taxonomy Organic Polymers > Polypeptides
IUPAC Name 5-[[1-[[3-(2-amino-2-oxoethyl)-18-(3-aminopropyl)-12-benzyl-15-butan-2-yl-6-(carboxymethyl)-9-(1H-imidazol-5-ylmethyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclopentacos-21-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-[[4-methyl-2-[[2-(2-methylbutanoyl)-1,3-thiazole-4-carbonyl]amino]pentanoyl]amino]-5-oxopentanoic acid
SMILES (Canonical) CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCCCCC(C(=O)NC(C(=O)N1)CCCN)NC(=O)C(C(C)CC)NC(=O)C(CCC(=O)O)NC(=O)C(CC(C)C)NC(=O)C2=CSC(=N2)C(=O)C(C)CC)CC(=O)N)CC(=O)O)CC3=CN=CN3)CC4=CC=CC=C4
SMILES (Isomeric) CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCCCCC(C(=O)NC(C(=O)N1)CCCN)NC(=O)C(C(C)CC)NC(=O)C(CCC(=O)O)NC(=O)C(CC(C)C)NC(=O)C2=CSC(=N2)C(=O)C(C)CC)CC(=O)N)CC(=O)O)CC3=CN=CN3)CC4=CC=CC=C4
InChI InChI=1S/C66H98N16O17S/c1-9-35(6)52(82-58(92)42(22-23-50(84)85)73-59(93)43(26-34(4)5)75-63(97)48-32-100-66(80-48)54(88)37(8)11-3)64(98)74-40-20-15-16-25-70-55(89)46(29-49(68)83)77-62(96)47(30-51(86)87)78-61(95)45(28-39-31-69-33-71-39)76-60(94)44(27-38-18-13-12-14-19-38)79-65(99)53(36(7)10-2)81-57(91)41(21-17-24-67)72-56(40)90/h12-14,18-19,31-37,40-47,52-53H,9-11,15-17,20-30,67H2,1-8H3,(H2,68,83)(H,69,71)(H,70,89)(H,72,90)(H,73,93)(H,74,98)(H,75,97)(H,76,94)(H,77,96)(H,78,95)(H,79,99)(H,81,91)(H,82,92)(H,84,85)(H,86,87)
InChI Key FCLQHQCOKGKLHR-UHFFFAOYSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C66H98N16O17S
Molecular Weight 1419.60 g/mol
Exact Mass 1418.70165689 g/mol
Topological Polar Surface Area (TPSA) 551.00 Ų
XlogP -0.50
Atomic LogP (AlogP) -0.57
H-Bond Acceptor 19
H-Bond Donor 16
Rotatable Bonds 31

Synonyms

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22601-63-4
UNII-W7FFC6JWF9
W7FFC6JWF9
5-[[1-[[3-(2-amino-2-oxoethyl)-18-(3-aminopropyl)-12-benzyl-15-butan-2-yl-6-(carboxymethyl)-9-(1H-imidazol-5-ylmethyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclopentacos-21-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-[[4-methyl-2-[[2-(2-methylbutanoyl)-1,3-thiazole-4-carbonyl]amino]pentanoyl]amino]-5-oxopentanoic acid
Bacitracin F (~75per cent)

2D Structure

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2D Structure of Bacitracin F

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6295 62.95%
Caco-2 - 0.8682 86.82%
Blood Brain Barrier - 0.9750 97.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.4742 47.42%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8751 87.51%
OATP1B3 inhibitior + 0.9436 94.36%
MATE1 inhibitior - 0.9209 92.09%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9769 97.69%
P-glycoprotein inhibitior + 0.7422 74.22%
P-glycoprotein substrate + 0.8773 87.73%
CYP3A4 substrate + 0.7453 74.53%
CYP2C9 substrate + 0.5862 58.62%
CYP2D6 substrate - 0.8508 85.08%
CYP3A4 inhibition - 0.8244 82.44%
CYP2C9 inhibition - 0.8705 87.05%
CYP2C19 inhibition - 0.8297 82.97%
CYP2D6 inhibition - 0.9304 93.04%
CYP1A2 inhibition - 0.8994 89.94%
CYP2C8 inhibition + 0.8344 83.44%
CYP inhibitory promiscuity - 0.8298 82.98%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8200 82.00%
Carcinogenicity (trinary) Non-required 0.5994 59.94%
Eye corrosion - 0.9868 98.68%
Eye irritation - 0.8957 89.57%
Skin irritation - 0.7739 77.39%
Skin corrosion - 0.9267 92.67%
Ames mutagenesis - 0.7200 72.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7144 71.44%
Micronuclear + 0.7700 77.00%
Hepatotoxicity + 0.6177 61.77%
skin sensitisation - 0.8527 85.27%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.9595 95.95%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity + 0.5393 53.93%
Acute Oral Toxicity (c) III 0.5655 56.55%
Estrogen receptor binding - 0.4752 47.52%
Androgen receptor binding + 0.7424 74.24%
Thyroid receptor binding + 0.7313 73.13%
Glucocorticoid receptor binding + 0.8042 80.42%
Aromatase binding + 0.7992 79.92%
PPAR gamma + 0.7182 71.82%
Honey bee toxicity - 0.6577 65.77%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.8517 85.17%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL2581 P07339 Cathepsin D 99.84% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.51% 96.09%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 99.45% 88.42%
CHEMBL221 P23219 Cyclooxygenase-1 99.24% 90.17%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 98.99% 97.64%
CHEMBL4071 P08311 Cathepsin G 97.92% 94.64%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 97.35% 98.33%
CHEMBL3837 P07711 Cathepsin L 97.24% 96.61%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 97.21% 93.03%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 96.86% 93.00%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 96.50% 97.23%
CHEMBL1293287 P14735 Insulin-degrading enzyme 96.39% 88.10%
CHEMBL3359 P21462 Formyl peptide receptor 1 95.86% 93.56%
CHEMBL3024 P53350 Serine/threonine-protein kinase PLK1 95.21% 97.43%
CHEMBL1255126 O15151 Protein Mdm4 93.92% 90.20%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 93.74% 96.90%
CHEMBL226 P30542 Adenosine A1 receptor 93.51% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.29% 97.09%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 93.08% 90.24%
CHEMBL4227 P25090 Lipoxin A4 receptor 92.89% 100.00%
CHEMBL4040 P28482 MAP kinase ERK2 92.65% 83.82%
CHEMBL1801 P00747 Plasminogen 92.58% 92.44%
CHEMBL2094135 Q96BI3 Gamma-secretase 92.28% 98.05%
CHEMBL4101 P17612 cAMP-dependent protein kinase alpha-catalytic subunit 91.84% 82.86%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.71% 99.17%
CHEMBL4662 P28074 Proteasome Macropain subunit MB1 90.57% 93.85%
CHEMBL2208 P49137 MAP kinase-activated protein kinase 2 90.22% 95.20%
CHEMBL4979 P13866 Sodium/glucose cotransporter 1 89.73% 98.24%
CHEMBL4801 P29466 Caspase-1 88.80% 96.85%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 88.59% 90.71%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 88.00% 100.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.83% 99.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.56% 95.56%
CHEMBL202 P00374 Dihydrofolate reductase 86.30% 89.92%
CHEMBL1075317 P61964 WD repeat-containing protein 5 85.57% 96.33%
CHEMBL2535 P11166 Glucose transporter 85.26% 98.75%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 85.16% 95.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 85.04% 96.00%
CHEMBL2243 O00519 Anandamide amidohydrolase 84.97% 97.53%
CHEMBL5103 Q969S8 Histone deacetylase 10 84.76% 90.08%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.02% 94.45%
CHEMBL2514 O95665 Neurotensin receptor 2 83.88% 100.00%
CHEMBL230 P35354 Cyclooxygenase-2 83.09% 89.63%
CHEMBL259 P32245 Melanocortin receptor 4 82.41% 95.38%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.02% 95.50%
CHEMBL4018 P49146 Neuropeptide Y receptor type 2 81.93% 98.94%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.76% 95.89%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.47% 95.50%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 81.39% 92.88%
CHEMBL213 P08588 Beta-1 adrenergic receptor 81.21% 95.56%
CHEMBL4302 P08183 P-glycoprotein 1 80.28% 92.98%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 3082210
LOTUS LTS0223038
wikiData Q104993209