14-[3,5-Dihydroxy-4-(3-hydroxy-3-methylbutyl)phenyl]-1-(3,5-dihydroxyphenyl)tetradecan-1-one

Details

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Internal ID f479fcce-3c92-48b2-aa94-dc686133bf48
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones
IUPAC Name 14-[3,5-dihydroxy-4-(3-hydroxy-3-methylbutyl)phenyl]-1-(3,5-dihydroxyphenyl)tetradecan-1-one
SMILES (Canonical) CC(C)(CCC1=C(C=C(C=C1O)CCCCCCCCCCCCCC(=O)C2=CC(=CC(=C2)O)O)O)O
SMILES (Isomeric) CC(C)(CCC1=C(C=C(C=C1O)CCCCCCCCCCCCCC(=O)C2=CC(=CC(=C2)O)O)O)O
InChI InChI=1S/C31H46O6/c1-31(2,37)17-16-27-29(35)18-23(19-30(27)36)14-12-10-8-6-4-3-5-7-9-11-13-15-28(34)24-20-25(32)22-26(33)21-24/h18-22,32-33,35-37H,3-17H2,1-2H3
InChI Key SHSOFASTZZGKTK-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C31H46O6
Molecular Weight 514.70 g/mol
Exact Mass 514.32943918 g/mol
Topological Polar Surface Area (TPSA) 118.00 Ų
XlogP 8.40
Atomic LogP (AlogP) 7.32
H-Bond Acceptor 6
H-Bond Donor 5
Rotatable Bonds 18

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 14-[3,5-Dihydroxy-4-(3-hydroxy-3-methylbutyl)phenyl]-1-(3,5-dihydroxyphenyl)tetradecan-1-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9890 98.90%
Caco-2 - 0.7668 76.68%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.9169 91.69%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8233 82.33%
OATP1B3 inhibitior + 0.9427 94.27%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.6374 63.74%
P-glycoprotein inhibitior + 0.7120 71.20%
P-glycoprotein substrate - 0.7033 70.33%
CYP3A4 substrate + 0.5558 55.58%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7593 75.93%
CYP3A4 inhibition - 0.5633 56.33%
CYP2C9 inhibition - 0.5076 50.76%
CYP2C19 inhibition - 0.7259 72.59%
CYP2D6 inhibition - 0.8602 86.02%
CYP1A2 inhibition - 0.5796 57.96%
CYP2C8 inhibition - 0.5861 58.61%
CYP inhibitory promiscuity - 0.7947 79.47%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8611 86.11%
Carcinogenicity (trinary) Non-required 0.7362 73.62%
Eye corrosion - 0.9907 99.07%
Eye irritation - 0.8214 82.14%
Skin irritation - 0.7018 70.18%
Skin corrosion - 0.9057 90.57%
Ames mutagenesis - 0.7100 71.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5109 51.09%
Micronuclear - 0.8900 89.00%
Hepatotoxicity - 0.7176 71.76%
skin sensitisation - 0.7648 76.48%
Respiratory toxicity + 0.5556 55.56%
Reproductive toxicity + 0.6111 61.11%
Mitochondrial toxicity + 0.5500 55.00%
Nephrotoxicity - 0.7262 72.62%
Acute Oral Toxicity (c) III 0.7497 74.97%
Estrogen receptor binding + 0.7137 71.37%
Androgen receptor binding + 0.6954 69.54%
Thyroid receptor binding + 0.5234 52.34%
Glucocorticoid receptor binding + 0.6062 60.62%
Aromatase binding + 0.6901 69.01%
PPAR gamma + 0.6487 64.87%
Honey bee toxicity - 0.9304 93.04%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5924 59.24%
Fish aquatic toxicity + 0.9970 99.70%

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 95.95% 99.17%
CHEMBL2581 P07339 Cathepsin D 95.84% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.04% 91.11%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 94.34% 95.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.33% 96.09%
CHEMBL2179 P04062 Beta-glucocerebrosidase 90.50% 85.31%
CHEMBL3401 O75469 Pregnane X receptor 89.46% 94.73%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.55% 86.33%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 88.14% 96.95%
CHEMBL236 P41143 Delta opioid receptor 87.63% 99.35%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 86.84% 100.00%
CHEMBL2535 P11166 Glucose transporter 83.86% 98.75%
CHEMBL4581 P52732 Kinesin-like protein 1 83.19% 93.18%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.79% 90.71%
CHEMBL4208 P20618 Proteasome component C5 81.58% 90.00%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 81.57% 85.00%

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.
Grevillea glauca

Cross-Links

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PubChem 101534698
LOTUS LTS0073853
wikiData Q105253182