5-[14-(3,5-Dihydroxy-4-methylphenyl)tetradec-8-enyl]-2-methylbenzene-1,3-diol

Details

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Internal ID f6dcb28e-de30-4814-be9e-28b9b40b8ad8
Taxonomy Benzenoids > Phenols > Benzenediols > Resorcinols
IUPAC Name 5-[14-(3,5-dihydroxy-4-methylphenyl)tetradec-8-enyl]-2-methylbenzene-1,3-diol
SMILES (Canonical) CC1=C(C=C(C=C1O)CCCCCCCC=CCCCCCC2=CC(=C(C(=C2)O)C)O)O
SMILES (Isomeric) CC1=C(C=C(C=C1O)CCCCCCCC=CCCCCCC2=CC(=C(C(=C2)O)C)O)O
InChI InChI=1S/C28H40O4/c1-21-25(29)17-23(18-26(21)30)15-13-11-9-7-5-3-4-6-8-10-12-14-16-24-19-27(31)22(2)28(32)20-24/h3,5,17-20,29-32H,4,6-16H2,1-2H3
InChI Key QCHSYRBERBEGPD-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C28H40O4
Molecular Weight 440.60 g/mol
Exact Mass 440.29265975 g/mol
Topological Polar Surface Area (TPSA) 80.90 Ų
XlogP 9.00
Atomic LogP (AlogP) 7.37
H-Bond Acceptor 4
H-Bond Donor 4
Rotatable Bonds 14

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 5-[14-(3,5-Dihydroxy-4-methylphenyl)tetradec-8-enyl]-2-methylbenzene-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 + 0.9405 94.05%
Caco-2 - 0.6246 62.46%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.8832 88.32%
OATP2B1 inhibitior - 0.7147 71.47%
OATP1B1 inhibitior + 0.7935 79.35%
OATP1B3 inhibitior + 0.9607 96.07%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.7588 75.88%
BSEP inhibitior + 0.8572 85.72%
P-glycoprotein inhibitior + 0.8277 82.77%
P-glycoprotein substrate - 0.9312 93.12%
CYP3A4 substrate - 0.5671 56.71%
CYP2C9 substrate - 0.7928 79.28%
CYP2D6 substrate + 0.3567 35.67%
CYP3A4 inhibition + 0.8360 83.60%
CYP2C9 inhibition + 0.8340 83.40%
CYP2C19 inhibition + 0.7777 77.77%
CYP2D6 inhibition - 0.7100 71.00%
CYP1A2 inhibition + 0.8552 85.52%
CYP2C8 inhibition - 0.8040 80.40%
CYP inhibitory promiscuity + 0.8819 88.19%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.7562 75.62%
Carcinogenicity (trinary) Non-required 0.7413 74.13%
Eye corrosion - 0.9689 96.89%
Eye irritation - 0.7209 72.09%
Skin irritation - 0.7346 73.46%
Skin corrosion - 0.6634 66.34%
Ames mutagenesis - 0.7500 75.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8221 82.21%
Micronuclear - 0.7200 72.00%
Hepatotoxicity - 0.7266 72.66%
skin sensitisation - 0.5348 53.48%
Respiratory toxicity - 0.6222 62.22%
Reproductive toxicity - 0.5333 53.33%
Mitochondrial toxicity - 0.5500 55.00%
Nephrotoxicity - 0.8332 83.32%
Acute Oral Toxicity (c) III 0.7191 71.91%
Estrogen receptor binding + 0.9058 90.58%
Androgen receptor binding + 0.7678 76.78%
Thyroid receptor binding + 0.5790 57.90%
Glucocorticoid receptor binding + 0.6697 66.97%
Aromatase binding + 0.6629 66.29%
PPAR gamma + 0.7877 78.77%
Honey bee toxicity - 0.9735 97.35%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.7062 70.62%
Fish aquatic toxicity + 0.9963 99.63%

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 94.07% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.01% 91.11%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.59% 99.17%
CHEMBL3401 O75469 Pregnane X receptor 89.55% 94.73%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 89.03% 96.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 83.31% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.08% 95.56%
CHEMBL3492 P49721 Proteasome Macropain subunit 83.07% 90.24%
CHEMBL4208 P20618 Proteasome component C5 81.58% 90.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.54% 86.33%
CHEMBL1163101 O75460 Serine/threonine-protein kinase/endoribonuclease IRE1 81.26% 98.11%
CHEMBL5805 Q9NR97 Toll-like receptor 8 81.14% 96.25%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 80.63% 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 162905700
LOTUS LTS0037274
wikiData Q105218235