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24-Demethyl-bafilomycin A2

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 04a1990c-53c0-4857-b7ba-68c5e3125cb7
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name (3E,5Z,7R,8S,9S,11Z,13Z,15S,16R)-16-[(2S,3R,4S)-4-[(2R,4R,5S,6R)-6-ethyl-4-hydroxy-2-methoxy-5-methyloxan-2-yl]-3-hydroxypentan-2-yl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C35H58O9/c1-12-28-24(6)27(36)19-35(42-11,44-28)26(8)32(38)25(7)33-29(40-9)15-13-14-20(2)16-22(4)31(37)23(5)17-21(3)18-30(41-10)34(39)43-33/h13-15,17-18,22-29,31-33,36-38H,12,16,19H2,1-11H3/b15-13-,20-14-,21-17-,30-18+/t22-,23+,24-,25-,26-,27+,28+,29-,31-,32+,33+,35+/m0/s1
InChI Key MGJAFGPYKTZIPD-PBBDGCSSSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C35H58O9
Molecular Weight 622.80 g/mol
Exact Mass 622.40808342 g/mol
Topological Polar Surface Area (TPSA) 124.00 Ų
XlogP 5.60
Atomic LogP (AlogP) 5.10
H-Bond Acceptor 9
H-Bond Donor 3
Rotatable Bonds 8

Synonyms

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(3E,5Z,7R,8S,9S,11Z,13Z,15S,16R)-16-[(2S,3R,4S)-4-[(2R,4R,5S,6R)-6-ethyl-4-hydroxy-2-methoxy-5-methyloxan-2-yl]-3-hydroxypentan-2-yl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one
(3E,5Z,7R,8S,9S,11Z,13Z,15S,16R)-16-((2S,3R,4S)-4-((2R,4R,5S,6R)-6-ethyl-4-hydroxy-2-methoxy-5-methyloxan-2-yl)-3-hydroxypentan-2-yl)-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one
RefChem:89811
CHEBI:225145

2D Structure

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2D Structure of 24-Demethyl-bafilomycin A2

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8809 88.09%
Caco-2 - 0.8150 81.50%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.6673 66.73%
OATP2B1 inhibitior - 0.8579 85.79%
OATP1B1 inhibitior + 0.8470 84.70%
OATP1B3 inhibitior + 0.8771 87.71%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9346 93.46%
P-glycoprotein inhibitior + 0.7587 75.87%
P-glycoprotein substrate + 0.7392 73.92%
CYP3A4 substrate + 0.6889 68.89%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8757 87.57%
CYP3A4 inhibition - 0.8880 88.80%
CYP2C9 inhibition - 0.8958 89.58%
CYP2C19 inhibition - 0.7520 75.20%
CYP2D6 inhibition - 0.9288 92.88%
CYP1A2 inhibition - 0.9338 93.38%
CYP2C8 inhibition + 0.6707 67.07%
CYP inhibitory promiscuity - 0.9206 92.06%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9215 92.15%
Carcinogenicity (trinary) Non-required 0.6588 65.88%
Eye corrosion - 0.9861 98.61%
Eye irritation - 0.9190 91.90%
Skin irritation - 0.6563 65.63%
Skin corrosion - 0.9453 94.53%
Ames mutagenesis - 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3961 39.61%
Micronuclear - 0.6941 69.41%
Hepatotoxicity + 0.5585 55.85%
skin sensitisation - 0.8058 80.58%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.6000 60.00%
Mitochondrial toxicity + 0.6375 63.75%
Nephrotoxicity - 0.7499 74.99%
Acute Oral Toxicity (c) III 0.4811 48.11%
Estrogen receptor binding + 0.7594 75.94%
Androgen receptor binding + 0.5770 57.70%
Thyroid receptor binding + 0.5325 53.25%
Glucocorticoid receptor binding + 0.7245 72.45%
Aromatase binding + 0.6496 64.96%
PPAR gamma + 0.6270 62.70%
Honey bee toxicity - 0.6269 62.69%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.6600 66.00%
Fish aquatic toxicity + 0.8594 85.94%

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 99.79% 85.14%
CHEMBL253 P34972 Cannabinoid CB2 receptor 99.02% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.25% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.44% 91.11%
CHEMBL218 P21554 Cannabinoid CB1 receptor 93.91% 96.61%
CHEMBL2581 P07339 Cathepsin D 93.18% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.22% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.67% 86.33%
CHEMBL3401 O75469 Pregnane X receptor 90.11% 94.73%
CHEMBL2535 P11166 Glucose transporter 89.59% 98.75%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.02% 97.09%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.42% 93.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.13% 99.23%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.03% 89.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.71% 94.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.52% 91.07%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.47% 97.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.16% 94.45%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 82.40% 96.77%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.88% 95.89%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 80.94% 94.80%

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 139586594
LOTUS LTS0162822
wikiData Q77509994