1-(3,5-Dihydroxyphenyl)-14-(5-hydroxy-2,2-dimethyl-3,4-dihydrochromen-7-yl)tetradecan-1-one

Details

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Internal ID aa7d7e25-9afb-485d-8a6d-095ea8440803
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones
IUPAC Name 1-(3,5-dihydroxyphenyl)-14-(5-hydroxy-2,2-dimethyl-3,4-dihydrochromen-7-yl)tetradecan-1-one
SMILES (Canonical) CC1(CCC2=C(C=C(C=C2O1)CCCCCCCCCCCCCC(=O)C3=CC(=CC(=C3)O)O)O)C
SMILES (Isomeric) CC1(CCC2=C(C=C(C=C2O1)CCCCCCCCCCCCCC(=O)C3=CC(=CC(=C3)O)O)O)C
InChI InChI=1S/C31H44O5/c1-31(2)17-16-27-29(35)18-23(19-30(27)36-31)14-12-10-8-6-4-3-5-7-9-11-13-15-28(34)24-20-25(32)22-26(33)21-24/h18-22,32-33,35H,3-17H2,1-2H3
InChI Key KEJUUDFMOWLTNI-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C31H44O5
Molecular Weight 496.70 g/mol
Exact Mass 496.31887450 g/mol
Topological Polar Surface Area (TPSA) 87.00 Ų
XlogP 9.20
Atomic LogP (AlogP) 8.01
H-Bond Acceptor 5
H-Bond Donor 3
Rotatable Bonds 15

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 1-(3,5-Dihydroxyphenyl)-14-(5-hydroxy-2,2-dimethyl-3,4-dihydrochromen-7-yl)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 + 0.9688 96.88%
Caco-2 - 0.7001 70.01%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.8714 87.14%
Subcellular localzation Mitochondria 0.8233 82.33%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8685 86.85%
OATP1B3 inhibitior + 0.9481 94.81%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.8382 83.82%
P-glycoprotein inhibitior + 0.7762 77.62%
P-glycoprotein substrate - 0.7406 74.06%
CYP3A4 substrate + 0.6517 65.17%
CYP2C9 substrate - 0.8062 80.62%
CYP2D6 substrate - 0.6586 65.86%
CYP3A4 inhibition - 0.5656 56.56%
CYP2C9 inhibition - 0.7831 78.31%
CYP2C19 inhibition - 0.7064 70.64%
CYP2D6 inhibition - 0.8146 81.46%
CYP1A2 inhibition + 0.5766 57.66%
CYP2C8 inhibition + 0.5563 55.63%
CYP inhibitory promiscuity - 0.7441 74.41%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.7484 74.84%
Eye corrosion - 0.9894 98.94%
Eye irritation - 0.8160 81.60%
Skin irritation - 0.7706 77.06%
Skin corrosion - 0.9288 92.88%
Ames mutagenesis - 0.6900 69.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3882 38.82%
Micronuclear - 0.8300 83.00%
Hepatotoxicity - 0.6299 62.99%
skin sensitisation - 0.8543 85.43%
Respiratory toxicity + 0.5889 58.89%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity + 0.4637 46.37%
Acute Oral Toxicity (c) III 0.7373 73.73%
Estrogen receptor binding + 0.6236 62.36%
Androgen receptor binding + 0.6654 66.54%
Thyroid receptor binding - 0.5466 54.66%
Glucocorticoid receptor binding + 0.5924 59.24%
Aromatase binding + 0.6476 64.76%
PPAR gamma + 0.5824 58.24%
Honey bee toxicity - 0.8865 88.65%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5524 55.24%
Fish aquatic toxicity + 0.9861 98.61%

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 99.37% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.63% 96.09%
CHEMBL2581 P07339 Cathepsin D 95.83% 98.95%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 93.77% 95.17%
CHEMBL233 P35372 Mu opioid receptor 93.76% 97.93%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.97% 99.17%
CHEMBL240 Q12809 HERG 92.23% 89.76%
CHEMBL236 P41143 Delta opioid receptor 89.94% 99.35%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.39% 86.33%
CHEMBL3192 Q9BY41 Histone deacetylase 8 87.85% 93.99%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.57% 90.71%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 85.75% 85.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.73% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.60% 89.00%
CHEMBL4208 P20618 Proteasome component C5 84.68% 90.00%
CHEMBL2535 P11166 Glucose transporter 83.77% 98.75%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.26% 94.45%
CHEMBL3401 O75469 Pregnane X receptor 80.85% 94.73%

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 101534699
LOTUS LTS0031152
wikiData Q104937778