14-[3,5-Dihydroxy-4-(3-hydroxy-3-methylbutyl)phenyl]-1-(3,5-dihydroxyphenyl)tetradec-6-en-1-one

Details

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Internal ID e31d82e2-ffe2-4214-a60d-ed2469259e93
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)tetradec-6-en-1-one
SMILES (Canonical) CC(C)(CCC1=C(C=C(C=C1O)CCCCCCCC=CCCCCC(=O)C2=CC(=CC(=C2)O)O)O)O
SMILES (Isomeric) CC(C)(CCC1=C(C=C(C=C1O)CCCCCCCC=CCCCCC(=O)C2=CC(=CC(=C2)O)O)O)O
InChI InChI=1S/C31H44O6/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/h5,7,18-22,32-33,35-37H,3-4,6,8-17H2,1-2H3
InChI Key PZNVMTWERTUTAU-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C31H44O6
Molecular Weight 512.70 g/mol
Exact Mass 512.31378912 g/mol
Topological Polar Surface Area (TPSA) 118.00 Ų
XlogP 7.50
Atomic LogP (AlogP) 7.10
H-Bond Acceptor 6
H-Bond Donor 5
Rotatable Bonds 17

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)tetradec-6-en-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 + 0.9914 99.14%
Caco-2 - 0.8113 81.13%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.8971 89.71%
OATP2B1 inhibitior - 0.5721 57.21%
OATP1B1 inhibitior + 0.7416 74.16%
OATP1B3 inhibitior + 0.9425 94.25%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9338 93.38%
BSEP inhibitior + 0.8170 81.70%
P-glycoprotein inhibitior + 0.7507 75.07%
P-glycoprotein substrate - 0.7019 70.19%
CYP3A4 substrate + 0.5900 59.00%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8039 80.39%
CYP3A4 inhibition + 0.5652 56.52%
CYP2C9 inhibition - 0.5219 52.19%
CYP2C19 inhibition - 0.5907 59.07%
CYP2D6 inhibition - 0.8527 85.27%
CYP1A2 inhibition - 0.5233 52.33%
CYP2C8 inhibition + 0.5161 51.61%
CYP inhibitory promiscuity - 0.6697 66.97%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8639 86.39%
Carcinogenicity (trinary) Non-required 0.7277 72.77%
Eye corrosion - 0.9916 99.16%
Eye irritation - 0.8815 88.15%
Skin irritation - 0.7017 70.17%
Skin corrosion - 0.8963 89.63%
Ames mutagenesis - 0.7200 72.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5434 54.34%
Micronuclear - 0.8800 88.00%
Hepatotoxicity - 0.7383 73.83%
skin sensitisation - 0.6874 68.74%
Respiratory toxicity + 0.5778 57.78%
Reproductive toxicity + 0.6778 67.78%
Mitochondrial toxicity + 0.6000 60.00%
Nephrotoxicity - 0.8258 82.58%
Acute Oral Toxicity (c) III 0.6101 61.01%
Estrogen receptor binding + 0.7318 73.18%
Androgen receptor binding + 0.7095 70.95%
Thyroid receptor binding - 0.4924 49.24%
Glucocorticoid receptor binding + 0.6761 67.61%
Aromatase binding + 0.6798 67.98%
PPAR gamma + 0.6831 68.31%
Honey bee toxicity - 0.9098 90.98%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.6924 69.24%
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
CHEMBL3060 Q9Y345 Glycine transporter 2 98.34% 99.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.35% 91.11%
CHEMBL2581 P07339 Cathepsin D 96.28% 98.95%
CHEMBL236 P41143 Delta opioid receptor 92.93% 99.35%
CHEMBL2179 P04062 Beta-glucocerebrosidase 91.23% 85.31%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 90.98% 95.17%
CHEMBL3401 O75469 Pregnane X receptor 90.97% 94.73%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 90.83% 96.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.33% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.25% 96.09%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 87.30% 100.00%
CHEMBL2535 P11166 Glucose transporter 83.28% 98.75%
CHEMBL4208 P20618 Proteasome component C5 82.86% 90.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.60% 95.56%
CHEMBL4581 P52732 Kinesin-like protein 1 82.28% 93.18%
CHEMBL3192 Q9BY41 Histone deacetylase 8 82.05% 93.99%
CHEMBL233 P35372 Mu opioid receptor 82.05% 97.93%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.60% 89.00%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 80.99% 96.37%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.88% 100.00%
CHEMBL1781 P11387 DNA topoisomerase I 80.78% 97.00%

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 162868069
LOTUS LTS0046983
wikiData Q105217055