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24-Demethyl-bafilomycin C1

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 803cb29c-1bab-4307-af5d-72ba78c6513e
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name (E)-4-[(2R,4R,5R,6R)-6-ethyl-2-hydroxy-2-[(2S,3R,4S)-3-hydroxy-4-[(3S,4Z,6Z,9S,10S,11R,12Z,14E)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl]-5-methyloxan-4-yl]oxy-4-oxobut-2-enoic acid
SMILES (Canonical) CCC1C(C(CC(O1)(C(C)C(C(C)C2C(C=CC=C(CC(C(C(C=C(C=C(C(=O)O2)OC)C)C)O)C)C)OC)O)O)OC(=O)C=CC(=O)O)C
SMILES (Isomeric) CC[C@@H]1[C@H]([C@@H](C[C@@](O1)([C@@H](C)[C@@H]([C@H](C)C2[C@H](/C=C\C=C(/C[C@@H]([C@@H]([C@@H](/C=C(\C=C(/C(=O)O2)\OC)/C)C)O)C)\C)OC)O)O)OC(=O)/C=C/C(=O)O)C
InChI InChI=1S/C38H58O12/c1-11-28-25(6)31(48-33(41)16-15-32(39)40)20-38(45,50-28)27(8)35(43)26(7)36-29(46-9)14-12-13-21(2)17-23(4)34(42)24(5)18-22(3)19-30(47-10)37(44)49-36/h12-16,18-19,23-29,31,34-36,42-43,45H,11,17,20H2,1-10H3,(H,39,40)/b14-12-,16-15+,21-13-,22-18-,30-19+/t23-,24+,25+,26-,27-,28+,29-,31+,34-,35+,36?,38+/m0/s1
InChI Key SSTUPTYVHMCPHP-CVUFMQPBSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C38H58O12
Molecular Weight 706.90 g/mol
Exact Mass 706.39282728 g/mol
Topological Polar Surface Area (TPSA) 178.00 Ų
XlogP 5.90
Atomic LogP (AlogP) 4.64
H-Bond Acceptor 11
H-Bond Donor 4
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 24-Demethyl-bafilomycin C1

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7225 72.25%
Caco-2 - 0.8492 84.92%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.6116 61.16%
OATP2B1 inhibitior - 0.7121 71.21%
OATP1B1 inhibitior + 0.8319 83.19%
OATP1B3 inhibitior + 0.8910 89.10%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.7820 78.20%
P-glycoprotein inhibitior + 0.7801 78.01%
P-glycoprotein substrate + 0.7548 75.48%
CYP3A4 substrate + 0.7144 71.44%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8901 89.01%
CYP3A4 inhibition - 0.7707 77.07%
CYP2C9 inhibition - 0.8917 89.17%
CYP2C19 inhibition - 0.7837 78.37%
CYP2D6 inhibition - 0.9191 91.91%
CYP1A2 inhibition - 0.9443 94.43%
CYP2C8 inhibition + 0.7459 74.59%
CYP inhibitory promiscuity - 0.9452 94.52%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6728 67.28%
Eye corrosion - 0.9855 98.55%
Eye irritation - 0.9159 91.59%
Skin irritation - 0.6698 66.98%
Skin corrosion - 0.9380 93.80%
Ames mutagenesis - 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6712 67.12%
Micronuclear - 0.6341 63.41%
Hepatotoxicity - 0.5125 51.25%
skin sensitisation - 0.8353 83.53%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.5667 56.67%
Mitochondrial toxicity + 0.7125 71.25%
Nephrotoxicity - 0.8913 89.13%
Acute Oral Toxicity (c) III 0.4443 44.43%
Estrogen receptor binding + 0.7781 77.81%
Androgen receptor binding + 0.5935 59.35%
Thyroid receptor binding + 0.5555 55.55%
Glucocorticoid receptor binding + 0.7848 78.48%
Aromatase binding + 0.6149 61.49%
PPAR gamma + 0.7193 71.93%
Honey bee toxicity - 0.6365 63.65%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6200 62.00%
Fish aquatic toxicity + 0.8798 87.98%

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 99.39% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.06% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.20% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 96.04% 90.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.93% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.84% 86.33%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 91.99% 94.80%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.60% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.54% 97.25%
CHEMBL1902 P62942 FK506-binding protein 1A 89.64% 97.05%
CHEMBL3359 P21462 Formyl peptide receptor 1 89.33% 93.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.94% 99.23%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 87.85% 96.77%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.62% 97.09%
CHEMBL2535 P11166 Glucose transporter 86.32% 98.75%
CHEMBL2581 P07339 Cathepsin D 85.09% 98.95%
CHEMBL4040 P28482 MAP kinase ERK2 84.73% 83.82%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 84.58% 97.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.09% 89.00%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 84.01% 94.08%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.75% 91.07%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.49% 97.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.98% 95.89%
CHEMBL340 P08684 Cytochrome P450 3A4 82.73% 91.19%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.87% 95.50%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.55% 93.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.62% 96.00%
CHEMBL5028 O14672 ADAM10 80.22% 97.50%

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 139588197
LOTUS LTS0066445
wikiData Q105259910