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Bacillomycin

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 22845574-c2b0-4dc8-a398-95633ed65479
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name 3-[(3R,6R,9S,16S,19R,22S,25S)-3,9-bis(2-amino-2-oxoethyl)-16-[(1R)-1-hydroxyethyl]-19-(hydroxymethyl)-6-[(4-hydroxyphenyl)methyl]-13-octyl-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) CCCCCCCCC1CC(=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) CCCCCCCCC1CC(=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@@H](C)O)CO)CCC(=O)O)CC(=O)N)CC3=CC=C(C=C3)O)CC(=O)N
InChI InChI=1S/C45H68N10O15/c1-3-4-5-6-7-8-10-26-20-36(61)49-30(21-34(46)59)41(66)51-29(19-25-12-14-27(58)15-13-25)40(65)52-31(22-35(47)60)45(70)55-18-9-11-33(55)43(68)50-28(16-17-37(62)63)39(64)53-32(23-56)42(67)54-38(24(2)57)44(69)48-26/h12-15,24,26,28-33,38,56-58H,3-11,16-23H2,1-2H3,(H2,46,59)(H2,47,60)(H,48,69)(H,49,61)(H,50,68)(H,51,66)(H,52,65)(H,53,64)(H,54,67)(H,62,63)/t24-,26?,28+,29-,30+,31-,32-,33+,38+/m1/s1
InChI Key VLKSXJAPRDAENT-OWGHDAAGSA-N
Popularity 91 references in papers

Physical and Chemical Properties

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Molecular Formula C45H68N10O15
Molecular Weight 989.10 g/mol
Exact Mass 988.48656150 g/mol
Topological Polar Surface Area (TPSA) 408.00 Ų
XlogP -1.10
Atomic LogP (AlogP) -3.54
H-Bond Acceptor 14
H-Bond Donor 13
Rotatable Bonds 18

Synonyms

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76012-17-4
Bacillomycin
Q4838953

2D Structure

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2D Structure of Bacillomycin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8459 84.59%
Caco-2 - 0.8724 87.24%
Blood Brain Barrier - 0.8750 87.50%
Human oral bioavailability - 0.8429 84.29%
Subcellular localzation Lysosomes 0.4433 44.33%
OATP2B1 inhibitior - 0.5823 58.23%
OATP1B1 inhibitior + 0.8572 85.72%
OATP1B3 inhibitior + 0.9316 93.16%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.7612 76.12%
P-glycoprotein inhibitior + 0.7412 74.12%
P-glycoprotein substrate + 0.8801 88.01%
CYP3A4 substrate + 0.6910 69.10%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8151 81.51%
CYP3A4 inhibition - 0.9468 94.68%
CYP2C9 inhibition - 0.9417 94.17%
CYP2C19 inhibition - 0.9092 90.92%
CYP2D6 inhibition - 0.8786 87.86%
CYP1A2 inhibition - 0.9238 92.38%
CYP2C8 inhibition + 0.7227 72.27%
CYP inhibitory promiscuity - 0.9675 96.75%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8000 80.00%
Carcinogenicity (trinary) Non-required 0.6417 64.17%
Eye corrosion - 0.9901 99.01%
Eye irritation - 0.9015 90.15%
Skin irritation - 0.7907 79.07%
Skin corrosion - 0.9329 93.29%
Ames mutagenesis - 0.6748 67.48%
Human Ether-a-go-go-Related Gene inhibition - 0.4559 45.59%
Micronuclear + 0.8300 83.00%
Hepatotoxicity - 0.5447 54.47%
skin sensitisation - 0.8846 88.46%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity - 0.6684 66.84%
Acute Oral Toxicity (c) III 0.5554 55.54%
Estrogen receptor binding + 0.7906 79.06%
Androgen receptor binding + 0.6232 62.32%
Thyroid receptor binding - 0.4930 49.30%
Glucocorticoid receptor binding - 0.4874 48.74%
Aromatase binding + 0.6194 61.94%
PPAR gamma + 0.7298 72.98%
Honey bee toxicity - 0.8618 86.18%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5487 54.87%
Fish aquatic toxicity + 0.8046 80.46%

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 99.95% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.43% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 99.01% 94.45%
CHEMBL4040 P28482 MAP kinase ERK2 97.46% 83.82%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 97.18% 82.38%
CHEMBL5103 Q969S8 Histone deacetylase 10 96.64% 90.08%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.58% 91.11%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 96.32% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 95.74% 95.89%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 95.69% 97.64%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 95.48% 97.29%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.46% 99.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.15% 97.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.10% 97.25%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.61% 95.56%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 92.68% 93.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 92.06% 90.71%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.72% 85.14%
CHEMBL3024 P53350 Serine/threonine-protein kinase PLK1 89.21% 97.43%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 88.73% 95.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 88.62% 95.50%
CHEMBL4071 P08311 Cathepsin G 88.33% 94.64%
CHEMBL1902 P62942 FK506-binding protein 1A 87.57% 97.05%
CHEMBL2996 Q05655 Protein kinase C delta 87.47% 97.79%
CHEMBL3524 P56524 Histone deacetylase 4 87.31% 92.97%
CHEMBL3230 O95977 Sphingosine 1-phosphate receptor Edg-6 87.22% 94.01%
CHEMBL2443 P49862 Kallikrein 7 85.60% 94.00%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 84.43% 90.93%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 83.97% 91.81%
CHEMBL4447 Q9Y337 Kallikrein 5 83.85% 87.50%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.75% 93.56%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 83.37% 92.86%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 83.09% 96.47%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 83.00% 96.00%
CHEMBL2514 O95665 Neurotensin receptor 2 82.25% 100.00%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 81.82% 90.24%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 81.75% 85.00%
CHEMBL340 P08684 Cytochrome P450 3A4 81.47% 91.19%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.45% 86.33%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 80.94% 98.46%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.01% 97.14%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
There are no matching plants.

Cross-Links

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PubChem 3086051
LOTUS LTS0159304
wikiData Q4838953