3-(4-Hydroxy-3-methoxyphenyl)prop-2-enyl octadec-9-enoate

Details

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Internal ID c01a773b-7fcd-441c-b9a0-3bc7ae740088
Taxonomy Benzenoids > Phenols > Methoxyphenols
IUPAC Name 3-(4-hydroxy-3-methoxyphenyl)prop-2-enyl octadec-9-enoate
SMILES (Canonical) CCCCCCCCC=CCCCCCCCC(=O)OCC=CC1=CC(=C(C=C1)O)OC
SMILES (Isomeric) CCCCCCCCC=CCCCCCCCC(=O)OCC=CC1=CC(=C(C=C1)O)OC
InChI InChI=1S/C28H44O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-28(30)32-23-18-19-25-21-22-26(29)27(24-25)31-2/h10-11,18-19,21-22,24,29H,3-9,12-17,20,23H2,1-2H3
InChI Key NAVDQEOBTUFKOL-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C28H44O4
Molecular Weight 444.60 g/mol
Exact Mass 444.32395988 g/mol
Topological Polar Surface Area (TPSA) 55.80 Ų
XlogP 9.30
Atomic LogP (AlogP) 7.99
H-Bond Acceptor 4
H-Bond Donor 1
Rotatable Bonds 19

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-(4-Hydroxy-3-methoxyphenyl)prop-2-enyl octadec-9-enoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9943 99.43%
Caco-2 + 0.5178 51.78%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.8837 88.37%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8392 83.92%
OATP1B3 inhibitior + 0.9394 93.94%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.9197 91.97%
P-glycoprotein inhibitior + 0.6477 64.77%
P-glycoprotein substrate - 0.8148 81.48%
CYP3A4 substrate + 0.5314 53.14%
CYP2C9 substrate - 0.8024 80.24%
CYP2D6 substrate - 0.8172 81.72%
CYP3A4 inhibition - 0.5392 53.92%
CYP2C9 inhibition - 0.8926 89.26%
CYP2C19 inhibition - 0.6030 60.30%
CYP2D6 inhibition - 0.8476 84.76%
CYP1A2 inhibition - 0.5236 52.36%
CYP2C8 inhibition + 0.8285 82.85%
CYP inhibitory promiscuity - 0.7741 77.41%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.7743 77.43%
Carcinogenicity (trinary) Non-required 0.7201 72.01%
Eye corrosion - 0.9896 98.96%
Eye irritation - 0.7829 78.29%
Skin irritation - 0.8075 80.75%
Skin corrosion - 0.9859 98.59%
Ames mutagenesis - 0.8900 89.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6469 64.69%
Micronuclear - 0.9400 94.00%
Hepatotoxicity - 0.6092 60.92%
skin sensitisation - 0.5413 54.13%
Respiratory toxicity - 0.8111 81.11%
Reproductive toxicity - 0.6667 66.67%
Mitochondrial toxicity - 0.9500 95.00%
Nephrotoxicity - 0.8421 84.21%
Acute Oral Toxicity (c) III 0.6428 64.28%
Estrogen receptor binding + 0.7770 77.70%
Androgen receptor binding - 0.4921 49.21%
Thyroid receptor binding - 0.5766 57.66%
Glucocorticoid receptor binding + 0.6358 63.58%
Aromatase binding - 0.5779 57.79%
PPAR gamma - 0.6609 66.09%
Honey bee toxicity - 0.9517 95.17%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.8578 85.78%
Fish aquatic toxicity + 0.9951 99.51%

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
CHEMBL3060 Q9Y345 Glycine transporter 2 99.10% 99.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.84% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.76% 96.09%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 96.36% 96.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.60% 86.33%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 93.92% 92.08%
CHEMBL2581 P07339 Cathepsin D 91.98% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.58% 95.56%
CHEMBL3194 P02766 Transthyretin 89.83% 90.71%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 87.96% 89.62%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.33% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.06% 89.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 83.18% 96.95%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 81.29% 91.71%

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.
Platycodon grandiflorus

Cross-Links

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PubChem 85421955
LOTUS LTS0006866
wikiData Q105176557