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Bafilomycin C2

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 c458d2e1-11a5-4f98-abb5-ed00644b45b0
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name (E)-4-[2-[3-hydroxy-4-[(4E,6E,12E,14Z)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl]-2-methoxy-5-methyl-6-propan-2-yloxan-4-yl]oxy-4-oxobut-2-enoic acid
SMILES (Canonical) CC1CC(=CC=CC(C(OC(=O)C(=CC(=CC(C1O)C)C)OC)C(C)C(C(C)C2(CC(C(C(O2)C(C)C)C)OC(=O)C=CC(=O)O)OC)O)OC)C
SMILES (Isomeric) CC1C/C(=C/C=C/C(C(OC(=O)/C(=C/C(=C/C(C1O)C)/C)/OC)C(C)C(C(C)C2(CC(C(C(O2)C(C)C)C)OC(=O)/C=C/C(=O)O)OC)O)OC)/C
InChI InChI=1S/C40H62O12/c1-22(2)37-27(7)32(50-34(43)17-16-33(41)42)21-40(49-12,52-37)29(9)36(45)28(8)38-30(47-10)15-13-14-23(3)18-25(5)35(44)26(6)19-24(4)20-31(48-11)39(46)51-38/h13-17,19-20,22,25-30,32,35-38,44-45H,18,21H2,1-12H3,(H,41,42)/b15-13+,17-16+,23-14+,24-19+,31-20-
InChI Key JJWSROGFOAZFRD-QXJRIXSMSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C40H62O12
Molecular Weight 734.90 g/mol
Exact Mass 734.42412741 g/mol
Topological Polar Surface Area (TPSA) 167.00 Ų
XlogP 6.30
Atomic LogP (AlogP) 5.54
H-Bond Acceptor 11
H-Bond Donor 3
Rotatable Bonds 11

Synonyms

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(E)-4-[2-[3-hydroxy-4-[(4E,6E,12E,14Z)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl]-2-methoxy-5-methyl-6-propan-2-yloxan-4-yl]oxy-4-oxobut-2-enoic acid

2D Structure

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2D Structure of Bafilomycin C2

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7912 79.12%
Caco-2 - 0.8450 84.50%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.7006 70.06%
OATP2B1 inhibitior - 0.7110 71.10%
OATP1B1 inhibitior + 0.8374 83.74%
OATP1B3 inhibitior + 0.9048 90.48%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.8874 88.74%
P-glycoprotein inhibitior + 0.7873 78.73%
P-glycoprotein substrate + 0.7474 74.74%
CYP3A4 substrate + 0.7172 71.72%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8980 89.80%
CYP3A4 inhibition - 0.9029 90.29%
CYP2C9 inhibition - 0.8566 85.66%
CYP2C19 inhibition - 0.8212 82.12%
CYP2D6 inhibition - 0.9095 90.95%
CYP1A2 inhibition - 0.9109 91.09%
CYP2C8 inhibition + 0.7348 73.48%
CYP inhibitory promiscuity - 0.9468 94.68%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8943 89.43%
Carcinogenicity (trinary) Non-required 0.5862 58.62%
Eye corrosion - 0.9801 98.01%
Eye irritation - 0.9133 91.33%
Skin irritation - 0.6917 69.17%
Skin corrosion - 0.9405 94.05%
Ames mutagenesis - 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6467 64.67%
Micronuclear - 0.6800 68.00%
Hepatotoxicity - 0.6250 62.50%
skin sensitisation - 0.7867 78.67%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.5556 55.56%
Mitochondrial toxicity + 0.5750 57.50%
Nephrotoxicity - 0.8150 81.50%
Acute Oral Toxicity (c) III 0.5455 54.55%
Estrogen receptor binding + 0.7496 74.96%
Androgen receptor binding + 0.6391 63.91%
Thyroid receptor binding + 0.5495 54.95%
Glucocorticoid receptor binding + 0.7677 76.77%
Aromatase binding + 0.5883 58.83%
PPAR gamma + 0.7091 70.91%
Honey bee toxicity - 0.6235 62.35%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6800 68.00%
Fish aquatic toxicity + 0.8687 86.87%

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 99.60% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.85% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.09% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.68% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.96% 86.33%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 91.49% 94.08%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.80% 99.23%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.22% 94.45%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 89.95% 94.80%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 89.69% 96.77%
CHEMBL3359 P21462 Formyl peptide receptor 1 88.55% 93.56%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 88.48% 91.07%
CHEMBL2535 P11166 Glucose transporter 87.43% 98.75%
CHEMBL1902 P62942 FK506-binding protein 1A 84.33% 97.05%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.32% 89.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 84.19% 95.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.95% 95.89%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 83.02% 97.33%
CHEMBL5028 O14672 ADAM10 81.85% 97.50%
CHEMBL3401 O75469 Pregnane X receptor 81.79% 94.73%
CHEMBL340 P08684 Cytochrome P450 3A4 81.54% 91.19%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.47% 93.00%
CHEMBL221 P23219 Cyclooxygenase-1 81.19% 90.17%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.98% 96.95%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.82% 97.14%
CHEMBL2581 P07339 Cathepsin D 80.23% 98.95%

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 10417517
LOTUS LTS0141315
wikiData Q77513366