2,3,4-Trihydroxyicosyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Details

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Internal ID 051553a8-2539-45e3-bde8-cf555516cdc1
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Long-chain fatty alcohols
IUPAC Name 2,3,4-trihydroxyicosyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
SMILES (Canonical) CCCCCCCCCCCCCCCCC(C(C(COC(=O)C=CC1=CC(=C(C=C1)O)OC)O)O)O
SMILES (Isomeric) CCCCCCCCCCCCCCCCC(C(C(COC(=O)C=CC1=CC(=C(C=C1)O)OC)O)O)O
InChI InChI=1S/C30H50O7/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(32)30(35)27(33)23-37-29(34)21-19-24-18-20-25(31)28(22-24)36-2/h18-22,26-27,30-33,35H,3-17,23H2,1-2H3
InChI Key DVPDGBVIQHVDNG-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H50O7
Molecular Weight 522.70 g/mol
Exact Mass 522.35565393 g/mol
Topological Polar Surface Area (TPSA) 116.00 Ų
XlogP 8.30
Atomic LogP (AlogP) 5.91
H-Bond Acceptor 7
H-Bond Donor 4
Rotatable Bonds 22

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2,3,4-Trihydroxyicosyl 3-(4-hydroxy-3-methoxyphenyl)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 + 0.9526 95.26%
Caco-2 - 0.8034 80.34%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.8429 84.29%
Subcellular localzation Mitochondria 0.8960 89.60%
OATP2B1 inhibitior - 0.5725 57.25%
OATP1B1 inhibitior + 0.9158 91.58%
OATP1B3 inhibitior + 0.9182 91.82%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.8130 81.30%
BSEP inhibitior + 0.9099 90.99%
P-glycoprotein inhibitior - 0.4855 48.55%
P-glycoprotein substrate - 0.6379 63.79%
CYP3A4 substrate + 0.5562 55.62%
CYP2C9 substrate - 0.6070 60.70%
CYP2D6 substrate - 0.8326 83.26%
CYP3A4 inhibition + 0.5319 53.19%
CYP2C9 inhibition - 0.8299 82.99%
CYP2C19 inhibition - 0.7434 74.34%
CYP2D6 inhibition - 0.8485 84.85%
CYP1A2 inhibition + 0.6016 60.16%
CYP2C8 inhibition + 0.7668 76.68%
CYP inhibitory promiscuity - 0.9010 90.10%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8500 85.00%
Carcinogenicity (trinary) Non-required 0.7670 76.70%
Eye corrosion - 0.9945 99.45%
Eye irritation - 0.9112 91.12%
Skin irritation - 0.7318 73.18%
Skin corrosion - 0.9584 95.84%
Ames mutagenesis - 0.8700 87.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5922 59.22%
Micronuclear - 0.9100 91.00%
Hepatotoxicity - 0.7375 73.75%
skin sensitisation + 0.5696 56.96%
Respiratory toxicity - 0.7444 74.44%
Reproductive toxicity + 0.6778 67.78%
Mitochondrial toxicity + 0.6375 63.75%
Nephrotoxicity - 0.8144 81.44%
Acute Oral Toxicity (c) III 0.4874 48.74%
Estrogen receptor binding + 0.7511 75.11%
Androgen receptor binding + 0.7216 72.16%
Thyroid receptor binding - 0.5861 58.61%
Glucocorticoid receptor binding - 0.5000 50.00%
Aromatase binding + 0.5393 53.93%
PPAR gamma - 0.5068 50.68%
Honey bee toxicity - 0.9489 94.89%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.6515 65.15%
Fish aquatic toxicity + 0.9931 99.31%

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 97.93% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.72% 91.11%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 97.21% 96.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 97.16% 99.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 97.10% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.61% 95.56%
CHEMBL2581 P07339 Cathepsin D 91.43% 98.95%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 90.80% 92.08%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.15% 89.00%
CHEMBL3194 P02766 Transthyretin 88.00% 90.71%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 87.52% 95.50%
CHEMBL3401 O75469 Pregnane X receptor 86.91% 94.73%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 86.76% 89.62%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 86.43% 97.29%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.72% 90.71%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.66% 94.45%
CHEMBL2535 P11166 Glucose transporter 83.60% 98.75%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.14% 100.00%
CHEMBL1907 P15144 Aminopeptidase N 83.03% 93.31%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.96% 100.00%

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.
Commiphora wightii

Cross-Links

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PubChem 162977317
LOTUS LTS0167847
wikiData Q104888475