(2E,6E)-2,6-dimethyl-8-(2-oxochromen-7-yl)oxyocta-2,6-dienal

Details

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Internal ID 5bb07d10-351d-42c1-9e51-cdb0f723b953
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
IUPAC Name (2E,6E)-2,6-dimethyl-8-(2-oxochromen-7-yl)oxyocta-2,6-dienal
SMILES (Canonical) CC(=CCOC1=CC2=C(C=C1)C=CC(=O)O2)CCC=C(C)C=O
SMILES (Isomeric) C/C(=C\COC1=CC2=C(C=C1)C=CC(=O)O2)/CC/C=C(\C)/C=O
InChI InChI=1S/C19H20O4/c1-14(4-3-5-15(2)13-20)10-11-22-17-8-6-16-7-9-19(21)23-18(16)12-17/h5-10,12-13H,3-4,11H2,1-2H3/b14-10+,15-5+
InChI Key OZFTXBJNAKKHNE-QNCWQPSJSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C19H20O4
Molecular Weight 312.40 g/mol
Exact Mass 312.13615911 g/mol
Topological Polar Surface Area (TPSA) 52.60 Ų
XlogP 3.90
Atomic LogP (AlogP) 4.04
H-Bond Acceptor 4
H-Bond Donor 0
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2E,6E)-2,6-dimethyl-8-(2-oxochromen-7-yl)oxyocta-2,6-dienal

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9882 98.82%
Caco-2 + 0.6975 69.75%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.7593 75.93%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8289 82.89%
OATP1B3 inhibitior + 0.9242 92.42%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.8655 86.55%
P-glycoprotein inhibitior - 0.4302 43.02%
P-glycoprotein substrate - 0.8237 82.37%
CYP3A4 substrate + 0.5321 53.21%
CYP2C9 substrate - 0.6120 61.20%
CYP2D6 substrate - 0.8507 85.07%
CYP3A4 inhibition + 0.6269 62.69%
CYP2C9 inhibition + 0.5808 58.08%
CYP2C19 inhibition + 0.8207 82.07%
CYP2D6 inhibition - 0.6212 62.12%
CYP1A2 inhibition + 0.9198 91.98%
CYP2C8 inhibition - 0.6834 68.34%
CYP inhibitory promiscuity + 0.7722 77.22%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.7055 70.55%
Eye corrosion - 0.9808 98.08%
Eye irritation - 0.8977 89.77%
Skin irritation - 0.7757 77.57%
Skin corrosion - 0.9683 96.83%
Ames mutagenesis - 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8197 81.97%
Micronuclear - 0.7500 75.00%
Hepatotoxicity - 0.5833 58.33%
skin sensitisation - 0.8465 84.65%
Respiratory toxicity - 0.5556 55.56%
Reproductive toxicity + 0.7000 70.00%
Mitochondrial toxicity + 0.5125 51.25%
Nephrotoxicity - 0.6663 66.63%
Acute Oral Toxicity (c) III 0.5269 52.69%
Estrogen receptor binding + 0.8117 81.17%
Androgen receptor binding + 0.7742 77.42%
Thyroid receptor binding - 0.5291 52.91%
Glucocorticoid receptor binding + 0.6885 68.85%
Aromatase binding + 0.7890 78.90%
PPAR gamma + 0.7083 70.83%
Honey bee toxicity - 0.8752 87.52%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.5500 55.00%
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
CHEMBL2039 P27338 Monoamine oxidase B 99.37% 92.51%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.14% 91.11%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.56% 99.17%
CHEMBL3401 O75469 Pregnane X receptor 94.13% 94.73%
CHEMBL3492 P49721 Proteasome Macropain subunit 93.72% 90.24%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 93.67% 94.00%
CHEMBL4208 P20618 Proteasome component C5 93.24% 90.00%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 92.81% 83.57%
CHEMBL2581 P07339 Cathepsin D 92.67% 98.95%
CHEMBL1951 P21397 Monoamine oxidase A 89.58% 91.49%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.22% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.82% 86.33%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 84.07% 92.08%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 82.67% 86.92%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.24% 96.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 80.45% 96.09%

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.
Krubera peregrina

Cross-Links

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PubChem 10380799
LOTUS LTS0186313
wikiData Q105203756