Heptan-2-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate

Details

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Internal ID f0a4ee5d-cfac-4366-bcd9-5f0d1ebf985d
Taxonomy Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Coumaric acids and derivatives
IUPAC Name heptan-2-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILES (Canonical) CCCCCC(C)OC(=O)C=CC1=CC(=C(C=C1)O)O
SMILES (Isomeric) CCCCCC(C)OC(=O)C=CC1=CC(=C(C=C1)O)O
InChI InChI=1S/C16H22O4/c1-3-4-5-6-12(2)20-16(19)10-8-13-7-9-14(17)15(18)11-13/h7-12,17-18H,3-6H2,1-2H3
InChI Key NCSRSZJMEGATGP-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C16H22O4
Molecular Weight 278.34 g/mol
Exact Mass 278.15180918 g/mol
Topological Polar Surface Area (TPSA) 66.80 Ų
XlogP 4.20
Atomic LogP (AlogP) 3.62
H-Bond Acceptor 4
H-Bond Donor 2
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Heptan-2-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9846 98.46%
Caco-2 + 0.7795 77.95%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.8426 84.26%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9357 93.57%
OATP1B3 inhibitior + 0.9375 93.75%
MATE1 inhibitior + 0.6800 68.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior - 0.7300 73.00%
P-glycoprotein inhibitior - 0.9381 93.81%
P-glycoprotein substrate - 0.7775 77.75%
CYP3A4 substrate - 0.5390 53.90%
CYP2C9 substrate + 0.5979 59.79%
CYP2D6 substrate - 0.8624 86.24%
CYP3A4 inhibition - 0.7583 75.83%
CYP2C9 inhibition - 0.7353 73.53%
CYP2C19 inhibition + 0.5455 54.55%
CYP2D6 inhibition - 0.7509 75.09%
CYP1A2 inhibition + 0.5485 54.85%
CYP2C8 inhibition - 0.5598 55.98%
CYP inhibitory promiscuity - 0.7931 79.31%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.7866 78.66%
Carcinogenicity (trinary) Non-required 0.6722 67.22%
Eye corrosion - 0.9778 97.78%
Eye irritation + 0.7074 70.74%
Skin irritation - 0.6719 67.19%
Skin corrosion - 0.9257 92.57%
Ames mutagenesis - 0.8800 88.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4280 42.80%
Micronuclear - 0.9000 90.00%
Hepatotoxicity - 0.6301 63.01%
skin sensitisation + 0.7206 72.06%
Respiratory toxicity - 0.6111 61.11%
Reproductive toxicity - 0.5257 52.57%
Mitochondrial toxicity - 0.7500 75.00%
Nephrotoxicity - 0.6900 69.00%
Acute Oral Toxicity (c) III 0.7582 75.82%
Estrogen receptor binding + 0.8603 86.03%
Androgen receptor binding + 0.8706 87.06%
Thyroid receptor binding + 0.5533 55.33%
Glucocorticoid receptor binding - 0.5702 57.02%
Aromatase binding + 0.5292 52.92%
PPAR gamma + 0.7567 75.67%
Honey bee toxicity - 0.9394 93.94%
Biodegradation - 0.5250 52.50%
Crustacea aquatic toxicity + 0.6173 61.73%
Fish aquatic toxicity + 0.9971 99.71%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.65% 91.11%
CHEMBL2581 P07339 Cathepsin D 97.23% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.02% 99.17%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 94.63% 96.00%
CHEMBL1951 P21397 Monoamine oxidase A 94.47% 91.49%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.64% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.64% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.94% 94.45%
CHEMBL3359 P21462 Formyl peptide receptor 1 91.78% 93.56%
CHEMBL3401 O75469 Pregnane X receptor 89.14% 94.73%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.68% 95.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 88.63% 90.71%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.19% 89.00%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 85.17% 100.00%
CHEMBL3194 P02766 Transthyretin 84.16% 90.71%
CHEMBL1929 P47989 Xanthine dehydrogenase 83.47% 96.12%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 82.14% 97.29%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.25% 100.00%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 80.74% 91.71%
CHEMBL1907 P15144 Aminopeptidase N 80.44% 93.31%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 80.35% 80.78%

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.
Piper obliquum

Cross-Links

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PubChem 75577032
LOTUS LTS0181783
wikiData Q105177351