5-[14-(3,5-Dihydroxyphenyl)tetradecyl]-2-(3-methylbut-2-enyl)benzene-1,3-diol

Details

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Internal ID bf74dbea-1507-484c-86ad-e7c1f0281350
Taxonomy Benzenoids > Phenols > Benzenediols > Resorcinols
IUPAC Name 5-[14-(3,5-dihydroxyphenyl)tetradecyl]-2-(3-methylbut-2-enyl)benzene-1,3-diol
SMILES (Canonical) CC(=CCC1=C(C=C(C=C1O)CCCCCCCCCCCCCCC2=CC(=CC(=C2)O)O)O)C
SMILES (Isomeric) CC(=CCC1=C(C=C(C=C1O)CCCCCCCCCCCCCCC2=CC(=CC(=C2)O)O)O)C
InChI InChI=1S/C31H46O4/c1-24(2)17-18-29-30(34)21-26(22-31(29)35)16-14-12-10-8-6-4-3-5-7-9-11-13-15-25-19-27(32)23-28(33)20-25/h17,19-23,32-35H,3-16,18H2,1-2H3
InChI Key WJSLHJWUMZHIRJ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C31H46O4
Molecular Weight 482.70 g/mol
Exact Mass 482.33960994 g/mol
Topological Polar Surface Area (TPSA) 80.90 Ų
XlogP 11.10
Atomic LogP (AlogP) 8.48
H-Bond Acceptor 4
H-Bond Donor 4
Rotatable Bonds 17

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 5-[14-(3,5-Dihydroxyphenyl)tetradecyl]-2-(3-methylbut-2-enyl)benzene-1,3-diol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9818 98.18%
Caco-2 - 0.7370 73.70%
Blood Brain Barrier - 0.6774 67.74%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.8793 87.93%
OATP2B1 inhibitior - 0.8575 85.75%
OATP1B1 inhibitior + 0.8862 88.62%
OATP1B3 inhibitior + 0.9397 93.97%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7588 75.88%
BSEP inhibitior + 0.8079 80.79%
P-glycoprotein inhibitior + 0.7458 74.58%
P-glycoprotein substrate - 0.8144 81.44%
CYP3A4 substrate - 0.5317 53.17%
CYP2C9 substrate - 0.7887 78.87%
CYP2D6 substrate + 0.3876 38.76%
CYP3A4 inhibition + 0.6631 66.31%
CYP2C9 inhibition + 0.8055 80.55%
CYP2C19 inhibition + 0.8059 80.59%
CYP2D6 inhibition - 0.6187 61.87%
CYP1A2 inhibition + 0.8409 84.09%
CYP2C8 inhibition - 0.6808 68.08%
CYP inhibitory promiscuity + 0.8933 89.33%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8262 82.62%
Carcinogenicity (trinary) Non-required 0.7694 76.94%
Eye corrosion - 0.9828 98.28%
Eye irritation - 0.7863 78.63%
Skin irritation - 0.7610 76.10%
Skin corrosion - 0.7914 79.14%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7346 73.46%
Micronuclear - 0.7700 77.00%
Hepatotoxicity - 0.5822 58.22%
skin sensitisation + 0.4865 48.65%
Respiratory toxicity + 0.5222 52.22%
Reproductive toxicity + 0.6556 65.56%
Mitochondrial toxicity - 0.5000 50.00%
Nephrotoxicity - 0.5611 56.11%
Acute Oral Toxicity (c) III 0.6164 61.64%
Estrogen receptor binding + 0.7802 78.02%
Androgen receptor binding + 0.7435 74.35%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.5562 55.62%
Aromatase binding + 0.7063 70.63%
PPAR gamma + 0.7710 77.10%
Honey bee toxicity - 0.9317 93.17%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity + 0.5683 56.83%
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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.26% 91.11%
CHEMBL2581 P07339 Cathepsin D 95.12% 98.95%
CHEMBL1951 P21397 Monoamine oxidase A 93.49% 91.49%
CHEMBL3401 O75469 Pregnane X receptor 92.52% 94.73%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.43% 99.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.71% 96.09%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 88.12% 95.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.12% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.58% 94.45%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 82.97% 96.95%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 82.21% 92.68%
CHEMBL3194 P02766 Transthyretin 81.00% 90.71%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 80.26% 92.08%

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.
Grevillea glauca

Cross-Links

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PubChem 101534694
LOTUS LTS0250828
wikiData Q105307055