8-[4-(3-Hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]-2,6-dimethylocta-1,6-dien-4-one

Details

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Internal ID f094f151-ea85-4584-a890-1b83dcc5ae4b
Taxonomy Benzenoids > Benzene and substituted derivatives > Methoxybenzenes > Dimethoxybenzenes
IUPAC Name 8-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]-2,6-dimethylocta-1,6-dien-4-one
SMILES (Canonical) CC(=C)CC(=O)CC(=CCOC1=C(C=C(C=C1OC)C=CCO)OC)C
SMILES (Isomeric) CC(=C)CC(=O)CC(=CCOC1=C(C=C(C=C1OC)C=CCO)OC)C
InChI InChI=1S/C21H28O5/c1-15(2)11-18(23)12-16(3)8-10-26-21-19(24-4)13-17(7-6-9-22)14-20(21)25-5/h6-8,13-14,22H,1,9-12H2,2-5H3
InChI Key PKAHUFHQCPXZLD-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C21H28O5
Molecular Weight 360.40 g/mol
Exact Mass 360.19367399 g/mol
Topological Polar Surface Area (TPSA) 65.00 Ų
XlogP 3.70
Atomic LogP (AlogP) 3.96
H-Bond Acceptor 5
H-Bond Donor 1
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 8-[4-(3-Hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]-2,6-dimethylocta-1,6-dien-4-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9896 98.96%
Caco-2 + 0.7871 78.71%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability + 0.5857 58.57%
Subcellular localzation Mitochondria 0.8225 82.25%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8978 89.78%
OATP1B3 inhibitior + 0.9443 94.43%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.8777 87.77%
P-glycoprotein inhibitior - 0.4700 47.00%
P-glycoprotein substrate - 0.7155 71.55%
CYP3A4 substrate + 0.5593 55.93%
CYP2C9 substrate - 0.7958 79.58%
CYP2D6 substrate - 0.7510 75.10%
CYP3A4 inhibition + 0.7137 71.37%
CYP2C9 inhibition - 0.9129 91.29%
CYP2C19 inhibition - 0.5756 57.56%
CYP2D6 inhibition - 0.9181 91.81%
CYP1A2 inhibition - 0.5835 58.35%
CYP2C8 inhibition + 0.5497 54.97%
CYP inhibitory promiscuity - 0.8202 82.02%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.7871 78.71%
Carcinogenicity (trinary) Non-required 0.7162 71.62%
Eye corrosion - 0.9812 98.12%
Eye irritation - 0.6888 68.88%
Skin irritation - 0.8045 80.45%
Skin corrosion - 0.9761 97.61%
Ames mutagenesis - 0.7000 70.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6543 65.43%
Micronuclear - 0.8041 80.41%
Hepatotoxicity - 0.5323 53.23%
skin sensitisation + 0.5142 51.42%
Respiratory toxicity - 0.7000 70.00%
Reproductive toxicity + 0.5333 53.33%
Mitochondrial toxicity - 0.8125 81.25%
Nephrotoxicity + 0.4663 46.63%
Acute Oral Toxicity (c) III 0.6408 64.08%
Estrogen receptor binding + 0.8166 81.66%
Androgen receptor binding - 0.6474 64.74%
Thyroid receptor binding + 0.6440 64.40%
Glucocorticoid receptor binding + 0.7002 70.02%
Aromatase binding + 0.6049 60.49%
PPAR gamma + 0.7953 79.53%
Honey bee toxicity - 0.8463 84.63%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.9834 98.34%

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
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 96.10% 96.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.98% 99.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.47% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.91% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.33% 95.56%
CHEMBL3401 O75469 Pregnane X receptor 88.16% 94.73%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.05% 86.33%
CHEMBL4208 P20618 Proteasome component C5 86.99% 90.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 85.42% 96.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.63% 89.00%
CHEMBL1255126 O15151 Protein Mdm4 82.80% 90.20%
CHEMBL5925 P22413 Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 81.46% 92.38%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.26% 94.33%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 81.15% 89.34%

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.
Ligularia duciformis

Cross-Links

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PubChem 163053420
LOTUS LTS0050084
wikiData Q105210270