(2R)-1-[2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4,6-dihydroxyphenyl]-2-methylbutan-1-one

Details

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Internal ID d091df89-f7c6-4de4-a828-9fcb2c9c21f0
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones
IUPAC Name (2R)-1-[2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4,6-dihydroxyphenyl]-2-methylbutan-1-one
SMILES (Canonical) CCC(C)C(=O)C1=C(C=C(C=C1OCC=C(C)CCC=C(C)C)O)O
SMILES (Isomeric) CC[C@@H](C)C(=O)C1=C(C=C(C=C1OC/C=C(\C)/CCC=C(C)C)O)O
InChI InChI=1S/C21H30O4/c1-6-16(5)21(24)20-18(23)12-17(22)13-19(20)25-11-10-15(4)9-7-8-14(2)3/h8,10,12-13,16,22-23H,6-7,9,11H2,1-5H3/b15-10+/t16-/m1/s1
InChI Key UMIJNJJRYSRDPG-AAGJOFLKSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C21H30O4
Molecular Weight 346.50 g/mol
Exact Mass 346.21440943 g/mol
Topological Polar Surface Area (TPSA) 66.80 Ų
XlogP 6.20
Atomic LogP (AlogP) 5.40
H-Bond Acceptor 4
H-Bond Donor 2
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2R)-1-[2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4,6-dihydroxyphenyl]-2-methylbutan-1-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9945 99.45%
Caco-2 + 0.8051 80.51%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.9043 90.43%
OATP2B1 inhibitior - 0.8565 85.65%
OATP1B1 inhibitior + 0.8588 85.88%
OATP1B3 inhibitior + 0.9331 93.31%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.6567 65.67%
BSEP inhibitior + 0.7984 79.84%
P-glycoprotein inhibitior - 0.4860 48.60%
P-glycoprotein substrate - 0.7657 76.57%
CYP3A4 substrate + 0.5000 50.00%
CYP2C9 substrate - 0.7904 79.04%
CYP2D6 substrate - 0.8029 80.29%
CYP3A4 inhibition + 0.6925 69.25%
CYP2C9 inhibition + 0.6005 60.05%
CYP2C19 inhibition + 0.7582 75.82%
CYP2D6 inhibition - 0.7015 70.15%
CYP1A2 inhibition + 0.8642 86.42%
CYP2C8 inhibition + 0.4732 47.32%
CYP inhibitory promiscuity + 0.7061 70.61%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.7623 76.23%
Carcinogenicity (trinary) Non-required 0.7212 72.12%
Eye corrosion - 0.9880 98.80%
Eye irritation - 0.8571 85.71%
Skin irritation - 0.7868 78.68%
Skin corrosion - 0.9722 97.22%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7619 76.19%
Micronuclear - 0.9000 90.00%
Hepatotoxicity - 0.5375 53.75%
skin sensitisation + 0.6295 62.95%
Respiratory toxicity + 0.5111 51.11%
Reproductive toxicity - 0.5444 54.44%
Mitochondrial toxicity - 0.7000 70.00%
Nephrotoxicity - 0.7003 70.03%
Acute Oral Toxicity (c) III 0.6618 66.18%
Estrogen receptor binding + 0.8234 82.34%
Androgen receptor binding + 0.5917 59.17%
Thyroid receptor binding + 0.6312 63.12%
Glucocorticoid receptor binding + 0.7157 71.57%
Aromatase binding + 0.7008 70.08%
PPAR gamma + 0.8324 83.24%
Honey bee toxicity - 0.8895 88.95%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5755 57.55%
Fish aquatic toxicity + 1.0000 100.00%

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 96.73% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.66% 91.11%
CHEMBL2581 P07339 Cathepsin D 95.51% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.18% 99.17%
CHEMBL3401 O75469 Pregnane X receptor 92.92% 94.73%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 92.17% 97.21%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.69% 94.45%
CHEMBL4208 P20618 Proteasome component C5 90.33% 90.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 89.31% 96.95%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 86.82% 92.08%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 85.95% 82.50%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 85.85% 100.00%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 85.60% 93.10%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.71% 90.71%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.45% 86.33%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 83.44% 95.50%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.24% 96.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.13% 89.00%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 80.82% 97.23%
CHEMBL1937 Q92769 Histone deacetylase 2 80.26% 94.75%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 80.24% 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 163190611
LOTUS LTS0235996
wikiData Q105275570