5-(10-Phenyldecyl)benzene-1,3-diol

Details

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Internal ID d58a6f48-c279-467b-802a-728517458d7e
Taxonomy Benzenoids > Phenols > Benzenediols > Resorcinols
IUPAC Name 5-(10-phenyldecyl)benzene-1,3-diol
SMILES (Canonical) C1=CC=C(C=C1)CCCCCCCCCCC2=CC(=CC(=C2)O)O
SMILES (Isomeric) C1=CC=C(C=C1)CCCCCCCCCCC2=CC(=CC(=C2)O)O
InChI InChI=1S/C22H30O2/c23-21-16-20(17-22(24)18-21)15-9-6-4-2-1-3-5-8-12-19-13-10-7-11-14-19/h7,10-11,13-14,16-18,23-24H,1-6,8-9,12,15H2
InChI Key DOAKROJPUDWPEL-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C22H30O2
Molecular Weight 326.50 g/mol
Exact Mass 326.224580195 g/mol
Topological Polar Surface Area (TPSA) 40.50 Ų
XlogP 7.80
Atomic LogP (AlogP) 6.00
H-Bond Acceptor 2
H-Bond Donor 2
Rotatable Bonds 11

Synonyms

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76261-20-6
CHEMBL479019
DTXSID80659530

2D Structure

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2D Structure of 5-(10-Phenyldecyl)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 + 0.9658 96.58%
Caco-2 + 0.5133 51.33%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.7938 79.38%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9010 90.10%
OATP1B3 inhibitior + 0.9245 92.45%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.6513 65.13%
P-glycoprotein inhibitior + 0.7160 71.60%
P-glycoprotein substrate - 0.8657 86.57%
CYP3A4 substrate - 0.6301 63.01%
CYP2C9 substrate - 0.8036 80.36%
CYP2D6 substrate + 0.4561 45.61%
CYP3A4 inhibition + 0.6624 66.24%
CYP2C9 inhibition + 0.7156 71.56%
CYP2C19 inhibition + 0.7428 74.28%
CYP2D6 inhibition - 0.8172 81.72%
CYP1A2 inhibition + 0.6611 66.11%
CYP2C8 inhibition + 0.7186 71.86%
CYP inhibitory promiscuity + 0.7896 78.96%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.7311 73.11%
Carcinogenicity (trinary) Non-required 0.6224 62.24%
Eye corrosion - 0.9064 90.64%
Eye irritation + 0.7840 78.40%
Skin irritation - 0.5204 52.04%
Skin corrosion - 0.6583 65.83%
Ames mutagenesis - 0.8200 82.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8895 88.95%
Micronuclear - 0.8100 81.00%
Hepatotoxicity + 0.5346 53.46%
skin sensitisation + 0.5000 50.00%
Respiratory toxicity - 0.6222 62.22%
Reproductive toxicity - 0.6608 66.08%
Mitochondrial toxicity - 0.6625 66.25%
Nephrotoxicity - 0.6566 65.66%
Acute Oral Toxicity (c) III 0.7376 73.76%
Estrogen receptor binding + 0.7680 76.80%
Androgen receptor binding + 0.6260 62.60%
Thyroid receptor binding + 0.6825 68.25%
Glucocorticoid receptor binding - 0.7388 73.88%
Aromatase binding - 0.6280 62.80%
PPAR gamma + 0.7780 77.80%
Honey bee toxicity - 0.9639 96.39%
Biodegradation - 0.6250 62.50%
Crustacea aquatic toxicity + 0.6150 61.50%
Fish aquatic toxicity + 0.9392 93.92%

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
CHEMBL2581 P07339 Cathepsin D 95.92% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.33% 91.11%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 93.44% 94.62%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.59% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.54% 96.09%
CHEMBL240 Q12809 HERG 88.27% 89.76%
CHEMBL5805 Q9NR97 Toll-like receptor 8 88.23% 96.25%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.65% 99.17%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 84.77% 91.71%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.66% 95.56%
CHEMBL3401 O75469 Pregnane X receptor 83.79% 94.73%
CHEMBL3902 P09211 Glutathione S-transferase Pi 83.10% 93.81%
CHEMBL3202 P48147 Prolyl endopeptidase 82.21% 90.65%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 81.37% 92.08%
CHEMBL3761 Q9HCG7 Beta-glucosidase 80.97% 99.00%

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.
Epimedium brevicornu
Gluta usitata
Knema glomerata

Cross-Links

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PubChem 44575634
NPASS NPC241891
LOTUS LTS0084382
wikiData Q82576248