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Oligomycin A, 28-oxo-

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 a2b6ed85-fff5-4f91-a85f-b3ff31ec363f
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name (1S,4E,5'R,6R,6'R,7S,8R,10S,11S,12R,14S,15R,16S,18E,20E,22S,25R,27R,28R,29S)-22-ethyl-7,11,14,15-tetrahydroxy-6'-[(2S)-2-hydroxypropyl]-5',6,8,10,12,14,16,28,29-nonamethylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3,3',9,13-tetrone
SMILES (Canonical) CCC1CCC2C(C(C(C3(O2)C(=O)CC(C(O3)CC(C)O)C)C)OC(=O)C=CC(C(C(C(=O)C(C(C(C(=O)C(C(C(CC=CC=C1)C)O)(C)O)C)O)C)C)O)C)C
SMILES (Isomeric) CC[C@H]\1CC[C@@H]2[C@@H]([C@@H]([C@H]([C@@]3(O2)C(=O)C[C@H]([C@H](O3)C[C@H](C)O)C)C)OC(=O)/C=C/[C@H]([C@@H]([C@H](C(=O)[C@H]([C@@H]([C@H](C(=O)[C@@]([C@@H]([C@H](C/C=C/C=C1)C)O)(C)O)C)O)C)C)O)C)C
InChI InChI=1S/C45H72O12/c1-12-33-17-15-13-14-16-25(3)42(52)44(11,54)43(53)31(9)40(51)30(8)39(50)29(7)38(49)24(2)18-21-37(48)55-41-28(6)34(20-19-33)56-45(32(41)10)36(47)22-26(4)35(57-45)23-27(5)46/h13-15,17-18,21,24-35,38,40-42,46,49,51-52,54H,12,16,19-20,22-23H2,1-11H3/b14-13+,17-15+,21-18+/t24-,25+,26-,27+,28+,29-,30-,31-,32-,33-,34-,35-,38+,40+,41+,42-,44+,45+/m1/s1
InChI Key QPRQJOHKNJIMGN-UXAQBZNTSA-N
Popularity 67 references in papers

Physical and Chemical Properties

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Molecular Formula C45H72O12
Molecular Weight 805.00 g/mol
Exact Mass 804.50237773 g/mol
Topological Polar Surface Area (TPSA) 197.00 Ų
XlogP 6.10
Atomic LogP (AlogP) 5.06
H-Bond Acceptor 12
H-Bond Donor 5
Rotatable Bonds 3

Synonyms

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11050-94-5
Oligomycin A, 28-oxo-
EINECS 234-275-5
BRN 5705502
28-OXOOLIGOMYCIN A
AC1NQZ9F
SCHEMBL454546
HY-N6784
AKOS030213261
CS-0058995
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Oligomycin A, 28-oxo-

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8014 80.14%
Caco-2 - 0.8672 86.72%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.7288 72.88%
OATP2B1 inhibitior - 0.8632 86.32%
OATP1B1 inhibitior - 0.4848 48.48%
OATP1B3 inhibitior - 0.4356 43.56%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9380 93.80%
P-glycoprotein inhibitior + 0.7679 76.79%
P-glycoprotein substrate + 0.7651 76.51%
CYP3A4 substrate + 0.7131 71.31%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8973 89.73%
CYP3A4 inhibition + 0.5129 51.29%
CYP2C9 inhibition - 0.9387 93.87%
CYP2C19 inhibition - 0.8949 89.49%
CYP2D6 inhibition - 0.9605 96.05%
CYP1A2 inhibition - 0.9302 93.02%
CYP2C8 inhibition + 0.7151 71.51%
CYP inhibitory promiscuity - 0.9853 98.53%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6040 60.40%
Eye corrosion - 0.9909 99.09%
Eye irritation - 0.9126 91.26%
Skin irritation + 0.5000 50.00%
Skin corrosion - 0.8731 87.31%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6758 67.58%
Micronuclear - 0.8000 80.00%
Hepatotoxicity + 0.6699 66.99%
skin sensitisation - 0.8651 86.51%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.6556 65.56%
Mitochondrial toxicity + 0.7125 71.25%
Nephrotoxicity + 0.4582 45.82%
Acute Oral Toxicity (c) III 0.5137 51.37%
Estrogen receptor binding + 0.7683 76.83%
Androgen receptor binding + 0.7253 72.53%
Thyroid receptor binding + 0.5792 57.92%
Glucocorticoid receptor binding + 0.7517 75.17%
Aromatase binding + 0.5209 52.09%
PPAR gamma + 0.7709 77.09%
Honey bee toxicity - 0.6281 62.81%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.9560 95.60%

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
CHEMBL2581 P07339 Cathepsin D 97.03% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 96.57% 90.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.51% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.66% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.46% 97.25%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.89% 85.14%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 93.15% 96.77%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.03% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.69% 97.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.28% 99.23%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.26% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.97% 93.56%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.96% 95.89%
CHEMBL4227 P25090 Lipoxin A4 receptor 87.13% 100.00%
CHEMBL4040 P28482 MAP kinase ERK2 86.31% 83.82%
CHEMBL4105838 Q96GG9 DCN1-like protein 1 85.73% 95.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.17% 92.62%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 83.75% 87.67%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.36% 95.89%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 82.33% 92.78%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.24% 90.71%
CHEMBL5103 Q969S8 Histone deacetylase 10 81.60% 90.08%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.39% 94.00%
CHEMBL3401 O75469 Pregnane X receptor 81.28% 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 5281900
LOTUS LTS0049730
wikiData Q27107576