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Oligomycin G

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 71681e5a-daed-4119-b9e2-0f394d858d76
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name (4Z,18Z)-22-ethyl-7,9,11,15-tetrahydroxy-6'-(2-hydroxypropyl)-5',6,8,10,14,16,28,29-octamethylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3,13-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C44H74O10/c1-11-34-16-14-12-13-15-26(3)40(49)29(6)35(46)24-36(47)30(7)42(51)32(9)41(50)27(4)17-20-39(48)52-43-31(8)37(19-18-34)53-44(33(43)10)22-21-25(2)38(54-44)23-28(5)45/h12-14,16-17,20,25-34,36-38,40-43,45,47,49-51H,11,15,18-19,21-24H2,1-10H3/b13-12-,16-14?,20-17-
InChI Key MAWWFIBHIOEUPH-DFGFLKMESA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C44H74O10
Molecular Weight 763.10 g/mol
Exact Mass 762.52819855 g/mol
Topological Polar Surface Area (TPSA) 163.00 Ų
XlogP 7.60
Atomic LogP (AlogP) 6.31
H-Bond Acceptor 10
H-Bond Donor 5
Rotatable Bonds 3

Synonyms

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(4Z,18Z)-22-ethyl-7,9,11,15-tetrahydroxy-6'-(2-hydroxypropyl)-5',6,8,10,14,16,28,29-octamethylspiro(2,26-dioxabicyclo(23.3.1)nonacosa-4,18,20-triene-27,2'-oxane)-3,13-dione
(4Z,18Z)-22-ethyl-7,9,11,15-tetrahydroxy-6'-(2-hydroxypropyl)-5',6,8,10,14,16,28,29-octamethylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3,13-dione
RefChem:168144
CHEBI:203482

2D Structure

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2D Structure of Oligomycin G

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7304 73.04%
Caco-2 - 0.8659 86.59%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.7154 71.54%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior - 0.3953 39.53%
OATP1B3 inhibitior - 0.2287 22.87%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9397 93.97%
P-glycoprotein inhibitior + 0.7621 76.21%
P-glycoprotein substrate + 0.7199 71.99%
CYP3A4 substrate + 0.7038 70.38%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8974 89.74%
CYP3A4 inhibition + 0.6860 68.60%
CYP2C9 inhibition - 0.9428 94.28%
CYP2C19 inhibition - 0.9057 90.57%
CYP2D6 inhibition - 0.9598 95.98%
CYP1A2 inhibition - 0.9496 94.96%
CYP2C8 inhibition + 0.6626 66.26%
CYP inhibitory promiscuity - 0.9730 97.30%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.7060 70.60%
Eye corrosion - 0.9904 99.04%
Eye irritation - 0.9177 91.77%
Skin irritation - 0.5490 54.90%
Skin corrosion - 0.9068 90.68%
Ames mutagenesis - 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7293 72.93%
Micronuclear - 0.8400 84.00%
Hepatotoxicity - 0.5173 51.73%
skin sensitisation - 0.8827 88.27%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.6667 66.67%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity - 0.8487 84.87%
Acute Oral Toxicity (c) III 0.3912 39.12%
Estrogen receptor binding + 0.7475 74.75%
Androgen receptor binding + 0.6744 67.44%
Thyroid receptor binding + 0.5301 53.01%
Glucocorticoid receptor binding + 0.7346 73.46%
Aromatase binding + 0.5264 52.64%
PPAR gamma + 0.7512 75.12%
Honey bee toxicity - 0.6334 63.34%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.9778 97.78%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.91% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.24% 97.25%
CHEMBL2581 P07339 Cathepsin D 96.74% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.83% 91.11%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 92.31% 96.77%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.71% 90.71%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.06% 85.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.88% 97.09%
CHEMBL218 P21554 Cannabinoid CB1 receptor 88.38% 96.61%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.89% 95.89%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.68% 95.89%
CHEMBL5103 Q969S8 Histone deacetylase 10 85.86% 90.08%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.67% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.45% 93.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.38% 100.00%
CHEMBL4105838 Q96GG9 DCN1-like protein 1 84.83% 95.00%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 83.57% 92.78%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.48% 89.00%
CHEMBL2094135 Q96BI3 Gamma-secretase 82.63% 98.05%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.14% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.03% 94.45%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.00% 92.62%
CHEMBL230 P35354 Cyclooxygenase-2 81.18% 89.63%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 80.73% 87.67%
CHEMBL221 P23219 Cyclooxygenase-1 80.60% 90.17%
CHEMBL3401 O75469 Pregnane X receptor 80.34% 94.73%

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 139584917
LOTUS LTS0266842
wikiData Q77378027