Olympicin E

Details

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Internal ID da63ebfe-5e39-49fa-85e9-258b14c529c1
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones
IUPAC Name 1-[2-[(E)-5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enoxy]-4,6-dihydroxyphenyl]-2-methylbutan-1-one
SMILES (Canonical) CCC(C)C(=O)C1=C(C=C(C=C1OCC=C(C)CCC2C(O2)(C)C)O)O
SMILES (Isomeric) CCC(C)C(=O)C1=C(C=C(C=C1OC/C=C(\C)/CCC2C(O2)(C)C)O)O
InChI InChI=1S/C21H30O5/c1-6-14(3)20(24)19-16(23)11-15(22)12-17(19)25-10-9-13(2)7-8-18-21(4,5)26-18/h9,11-12,14,18,22-23H,6-8,10H2,1-5H3/b13-9+
InChI Key WTBGLDKRTSLNSU-UKTHLTGXSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C21H30O5
Molecular Weight 362.50 g/mol
Exact Mass 362.20932405 g/mol
Topological Polar Surface Area (TPSA) 79.30 Ų
XlogP 4.90
Atomic LogP (AlogP) 4.61
H-Bond Acceptor 5
H-Bond Donor 2
Rotatable Bonds 9

Synonyms

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CHEMBL2023362

2D Structure

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2D Structure of Olympicin E

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9874 98.74%
Caco-2 + 0.6284 62.84%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.8501 85.01%
OATP2B1 inhibitior - 0.8590 85.90%
OATP1B1 inhibitior + 0.8324 83.24%
OATP1B3 inhibitior + 0.9329 93.29%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.6817 68.17%
BSEP inhibitior + 0.7811 78.11%
P-glycoprotein inhibitior - 0.6464 64.64%
P-glycoprotein substrate - 0.6405 64.05%
CYP3A4 substrate + 0.5733 57.33%
CYP2C9 substrate - 0.6019 60.19%
CYP2D6 substrate - 0.8153 81.53%
CYP3A4 inhibition + 0.5501 55.01%
CYP2C9 inhibition - 0.5246 52.46%
CYP2C19 inhibition + 0.5852 58.52%
CYP2D6 inhibition - 0.8671 86.71%
CYP1A2 inhibition + 0.6500 65.00%
CYP2C8 inhibition + 0.6746 67.46%
CYP inhibitory promiscuity + 0.5330 53.30%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8600 86.00%
Carcinogenicity (trinary) Non-required 0.6708 67.08%
Eye corrosion - 0.9863 98.63%
Eye irritation - 0.9438 94.38%
Skin irritation - 0.7711 77.11%
Skin corrosion - 0.9718 97.18%
Ames mutagenesis - 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7021 70.21%
Micronuclear - 0.7500 75.00%
Hepatotoxicity - 0.5250 52.50%
skin sensitisation - 0.5653 56.53%
Respiratory toxicity + 0.5778 57.78%
Reproductive toxicity - 0.5222 52.22%
Mitochondrial toxicity - 0.5875 58.75%
Nephrotoxicity - 0.7497 74.97%
Acute Oral Toxicity (c) III 0.5959 59.59%
Estrogen receptor binding + 0.8999 89.99%
Androgen receptor binding + 0.6589 65.89%
Thyroid receptor binding + 0.6508 65.08%
Glucocorticoid receptor binding + 0.7840 78.40%
Aromatase binding + 0.7486 74.86%
PPAR gamma + 0.7991 79.91%
Honey bee toxicity - 0.8366 83.66%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5955 59.55%
Fish aquatic toxicity + 0.9949 99.49%

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 98.41% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.20% 91.11%
CHEMBL3401 O75469 Pregnane X receptor 93.52% 94.73%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.49% 99.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.57% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.54% 94.45%
CHEMBL1937 Q92769 Histone deacetylase 2 90.56% 94.75%
CHEMBL2581 P07339 Cathepsin D 89.84% 98.95%
CHEMBL236 P41143 Delta opioid receptor 89.75% 99.35%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 87.53% 96.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.63% 86.33%
CHEMBL4208 P20618 Proteasome component C5 86.03% 90.00%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 83.38% 82.50%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 82.78% 97.21%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.43% 93.56%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.16% 95.56%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.53% 95.89%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.62% 100.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 80.40% 99.15%

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.
Hypericum olympicum

Cross-Links

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PubChem 57379195
LOTUS LTS0261123
wikiData Q105312364