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Bafilomycin N

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 bdff4148-1a81-46f5-bb36-adec36f87086
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids
IUPAC Name (E)-4-[(2R,4R,5S,6R)-2-hydroxy-2-[(2S,3R,4S)-3-hydroxy-4-[(2S,3S,4E,6E,9S,10S,11R,12E)-10-hydroxy-3,7,9,11,13,15-hexamethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl]-5-methyl-6-propan-2-yloxan-4-yl]oxy-4-oxobut-2-enoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C39H60O10/c1-21(2)36-28(9)31(47-33(42)16-15-32(40)41)20-39(46,49-36)30(11)35(44)29(10)37-24(5)14-12-13-22(3)17-25(6)34(43)26(7)18-23(4)19-27(8)38(45)48-37/h12-16,18-19,21,24-26,28-31,34-37,43-44,46H,17,20H2,1-11H3,(H,40,41)/b14-12+,16-15+,22-13+,23-18+,27-19?/t24-,25-,26+,28-,29-,30-,31+,34-,35+,36+,37-,39+/m0/s1
InChI Key HPYXJLWNTQFKQM-VARDXPGHSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C39H60O10
Molecular Weight 688.90 g/mol
Exact Mass 688.41864811 g/mol
Topological Polar Surface Area (TPSA) 160.00 Ų
XlogP 7.50
Atomic LogP (AlogP) 5.92
H-Bond Acceptor 9
H-Bond Donor 4
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Bafilomycin N

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7713 77.13%
Caco-2 - 0.8489 84.89%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.7025 70.25%
OATP2B1 inhibitior - 0.7090 70.90%
OATP1B1 inhibitior + 0.8407 84.07%
OATP1B3 inhibitior + 0.9294 92.94%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.7825 78.25%
P-glycoprotein inhibitior + 0.7561 75.61%
P-glycoprotein substrate + 0.6836 68.36%
CYP3A4 substrate + 0.7120 71.20%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8943 89.43%
CYP3A4 inhibition - 0.7398 73.98%
CYP2C9 inhibition - 0.8217 82.17%
CYP2C19 inhibition - 0.8466 84.66%
CYP2D6 inhibition - 0.9320 93.20%
CYP1A2 inhibition - 0.9252 92.52%
CYP2C8 inhibition + 0.6679 66.79%
CYP inhibitory promiscuity - 0.9373 93.73%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9028 90.28%
Carcinogenicity (trinary) Non-required 0.6055 60.55%
Eye corrosion - 0.9813 98.13%
Eye irritation - 0.9168 91.68%
Skin irritation - 0.6283 62.83%
Skin corrosion - 0.9175 91.75%
Ames mutagenesis - 0.6224 62.24%
Human Ether-a-go-go-Related Gene inhibition + 0.6800 68.00%
Micronuclear - 0.6900 69.00%
Hepatotoxicity - 0.5750 57.50%
skin sensitisation - 0.7384 73.84%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.5667 56.67%
Mitochondrial toxicity + 0.6500 65.00%
Nephrotoxicity - 0.6475 64.75%
Acute Oral Toxicity (c) III 0.5399 53.99%
Estrogen receptor binding + 0.7599 75.99%
Androgen receptor binding + 0.6224 62.24%
Thyroid receptor binding + 0.5685 56.85%
Glucocorticoid receptor binding + 0.7634 76.34%
Aromatase binding + 0.5689 56.89%
PPAR gamma + 0.6924 69.24%
Honey bee toxicity - 0.5991 59.91%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.9082 90.82%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.24% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.70% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.01% 95.56%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 95.29% 94.80%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.09% 96.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.01% 99.23%
CHEMBL3359 P21462 Formyl peptide receptor 1 90.91% 93.56%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 89.65% 94.08%
CHEMBL221 P23219 Cyclooxygenase-1 89.61% 90.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.63% 86.33%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 88.36% 96.77%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.20% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.99% 94.45%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 86.23% 94.23%
CHEMBL1902 P62942 FK506-binding protein 1A 85.93% 97.05%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 85.04% 97.33%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.23% 91.07%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.76% 95.89%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.73% 95.89%
CHEMBL340 P08684 Cytochrome P450 3A4 82.50% 91.19%
CHEMBL5028 O14672 ADAM10 81.34% 97.50%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.29% 97.14%
CHEMBL2581 P07339 Cathepsin D 81.23% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.20% 97.09%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.40% 93.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.39% 95.50%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 80.36% 93.03%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 80.12% 94.62%

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 139590202
LOTUS LTS0014867
wikiData Q105032070