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Bacillomycin Lc 1

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 eae2d394-7551-475c-b235-02a21508525c
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name 3-[(3S,6R,9S,12S,15R,18R,21S,25R)-15,21-bis(2-amino-2-oxoethyl)-3-[(1R)-1-hydroxyethyl]-6,12-bis(hydroxymethyl)-18-[(4-hydroxyphenyl)methyl]-25-(9-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-1,4,7,10,13,16,19,22-octazacyclopentacos-9-yl]propanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C47H74N10O16/c1-4-25(2)11-9-7-5-6-8-10-12-28-20-38(64)51-32(21-36(48)62)43(69)53-31(19-27-13-15-29(61)16-14-27)42(68)54-33(22-37(49)63)44(70)56-34(23-58)45(71)52-30(17-18-39(65)66)41(67)55-35(24-59)46(72)57-40(26(3)60)47(73)50-28/h13-16,25-26,28,30-35,40,58-61H,4-12,17-24H2,1-3H3,(H2,48,62)(H2,49,63)(H,50,73)(H,51,64)(H,52,71)(H,53,69)(H,54,68)(H,55,67)(H,56,70)(H,57,72)(H,65,66)/t25?,26-,28-,30+,31-,32+,33-,34+,35-,40+/m1/s1
InChI Key NQVXMDQIMLSRNG-IYNWKNAZSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C47H74N10O16
Molecular Weight 1035.10 g/mol
Exact Mass 1034.52842631 g/mol
Topological Polar Surface Area (TPSA) 437.00 Ų
XlogP 0.00
Atomic LogP (AlogP) -3.64
H-Bond Acceptor 15
H-Bond Donor 15
Rotatable Bonds 22

Synonyms

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3-[(3S,6R,9S,12S,15R,18R,21S,25R)-15,21-bis(2-amino-2-oxoethyl)-3-[(1R)-1-hydroxyethyl]-6,12-bis(hydroxymethyl)-18-[(4-hydroxyphenyl)methyl]-25-(9-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-1,4,7,10,13,16,19,22-octazacyclopentacos-9-yl]propanoic acid
3-((3S,6R,9S,12S,15R,18R,21S,25R)-15,21-bis(2-amino-2-oxoethyl)-3-((1R)-1-hydroxyethyl)-6,12-bis(hydroxymethyl)-18-((4-hydroxyphenyl)methyl)-25-(9-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-1,4,7,10,13,16,19,22-octazacyclopentacos-9-yl)propanoic acid
RefChem:116244
CHEBI:220796

2D Structure

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2D Structure of Bacillomycin Lc 1

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8607 86.07%
Caco-2 - 0.8668 86.68%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.6666 66.66%
OATP2B1 inhibitior - 0.7177 71.77%
OATP1B1 inhibitior + 0.8663 86.63%
OATP1B3 inhibitior + 0.9122 91.22%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9394 93.94%
P-glycoprotein inhibitior + 0.7403 74.03%
P-glycoprotein substrate + 0.8765 87.65%
CYP3A4 substrate + 0.6698 66.98%
CYP2C9 substrate + 0.6085 60.85%
CYP2D6 substrate - 0.8373 83.73%
CYP3A4 inhibition - 0.5774 57.74%
CYP2C9 inhibition - 0.9385 93.85%
CYP2C19 inhibition - 0.8906 89.06%
CYP2D6 inhibition - 0.8933 89.33%
CYP1A2 inhibition - 0.8732 87.32%
CYP2C8 inhibition + 0.6686 66.86%
CYP inhibitory promiscuity - 0.9729 97.29%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8100 81.00%
Carcinogenicity (trinary) Non-required 0.6547 65.47%
Eye corrosion - 0.9897 98.97%
Eye irritation - 0.8990 89.90%
Skin irritation - 0.7997 79.97%
Skin corrosion - 0.9414 94.14%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3952 39.52%
Micronuclear + 0.7300 73.00%
Hepatotoxicity - 0.5780 57.80%
skin sensitisation - 0.8779 87.79%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity - 0.7637 76.37%
Acute Oral Toxicity (c) III 0.7148 71.48%
Estrogen receptor binding + 0.7768 77.68%
Androgen receptor binding + 0.7063 70.63%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.5416 54.16%
Aromatase binding + 0.5992 59.92%
PPAR gamma + 0.7372 73.72%
Honey bee toxicity - 0.8688 86.88%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.7100 71.00%
Fish aquatic toxicity + 0.7326 73.26%

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 99.81% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.18% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.83% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.15% 91.11%
CHEMBL4040 P28482 MAP kinase ERK2 95.56% 83.82%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.02% 99.17%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 94.84% 97.29%
CHEMBL236 P41143 Delta opioid receptor 94.19% 99.35%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.41% 97.09%
CHEMBL5103 Q969S8 Histone deacetylase 10 93.23% 90.08%
CHEMBL2996 Q05655 Protein kinase C delta 93.22% 97.79%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.03% 95.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 92.32% 90.71%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 90.63% 100.00%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 90.08% 97.23%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.68% 95.89%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 89.36% 97.64%
CHEMBL220 P22303 Acetylcholinesterase 88.75% 94.45%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 86.90% 93.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 85.58% 85.14%
CHEMBL1937 Q92769 Histone deacetylase 2 85.50% 94.75%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 85.27% 95.50%
CHEMBL3230 O95977 Sphingosine 1-phosphate receptor Edg-6 85.04% 94.01%
CHEMBL2514 O95665 Neurotensin receptor 2 84.68% 100.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.67% 96.47%
CHEMBL3045 P05771 Protein kinase C beta 84.46% 97.63%
CHEMBL4447 Q9Y337 Kallikrein 5 84.09% 87.50%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.41% 95.89%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 83.32% 82.38%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.31% 93.56%
CHEMBL4071 P08311 Cathepsin G 82.85% 94.64%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 82.53% 95.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.39% 100.00%
CHEMBL2327 P21452 Neurokinin 2 receptor 81.99% 98.89%
CHEMBL253 P34972 Cannabinoid CB2 receptor 80.98% 97.25%
CHEMBL340 P08684 Cytochrome P450 3A4 80.73% 91.19%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 80.71% 100.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.65% 96.90%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 80.25% 85.00%

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 11804162
LOTUS LTS0255734
wikiData Q77504897