1-(2,4,6-Trihydroxyphenyl)dodecan-1-one

Details

Top
Internal ID 5deb9dd4-60ec-41a2-84ec-19b71e286ee2
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones
IUPAC Name 1-(2,4,6-trihydroxyphenyl)dodecan-1-one
SMILES (Canonical) CCCCCCCCCCCC(=O)C1=C(C=C(C=C1O)O)O
SMILES (Isomeric) CCCCCCCCCCCC(=O)C1=C(C=C(C=C1O)O)O
InChI InChI=1S/C18H28O4/c1-2-3-4-5-6-7-8-9-10-11-15(20)18-16(21)12-14(19)13-17(18)22/h12-13,19,21-22H,2-11H2,1H3
InChI Key CIJGEBXETKIQOK-UHFFFAOYSA-N
Popularity 4 references in papers

Physical and Chemical Properties

Top
Molecular Formula C18H28O4
Molecular Weight 308.40 g/mol
Exact Mass 308.19875937 g/mol
Topological Polar Surface Area (TPSA) 77.80 Ų
XlogP 6.30
Atomic LogP (AlogP) 4.91
H-Bond Acceptor 4
H-Bond Donor 3
Rotatable Bonds 11

Synonyms

Top
1-(2,4,6-trihydroxyphenyl)dodecan-1-one
6790-21-2
Dodecanoylphloroglucin
1-Dodecanone, 1-(2,4,6-trihydroxyphenyl)-
CHEMBL2204424
SCHEMBL14831864
DTXSID80472261
1-(2,4,6-Trihydroxyphenyl)-1-dodecanone

2D Structure

Top
2D Structure of 1-(2,4,6-Trihydroxyphenyl)dodecan-1-one

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9762 97.62%
Caco-2 + 0.6796 67.96%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.8703 87.03%
OATP2B1 inhibitior - 0.8532 85.32%
OATP1B1 inhibitior + 0.8819 88.19%
OATP1B3 inhibitior + 0.9596 95.96%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior - 0.7036 70.36%
P-glycoprotein inhibitior - 0.8231 82.31%
P-glycoprotein substrate - 0.8630 86.30%
CYP3A4 substrate - 0.6711 67.11%
CYP2C9 substrate - 0.8060 80.60%
CYP2D6 substrate - 0.8096 80.96%
CYP3A4 inhibition + 0.7914 79.14%
CYP2C9 inhibition - 0.6242 62.42%
CYP2C19 inhibition + 0.5342 53.42%
CYP2D6 inhibition - 0.7372 73.72%
CYP1A2 inhibition + 0.6811 68.11%
CYP2C8 inhibition - 0.7243 72.43%
CYP inhibitory promiscuity - 0.5684 56.84%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.7934 79.34%
Carcinogenicity (trinary) Non-required 0.7624 76.24%
Eye corrosion - 0.9508 95.08%
Eye irritation + 0.8796 87.96%
Skin irritation + 0.6416 64.16%
Skin corrosion - 0.7522 75.22%
Ames mutagenesis - 0.9300 93.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6828 68.28%
Micronuclear - 0.9300 93.00%
Hepatotoxicity + 0.5516 55.16%
skin sensitisation + 0.6289 62.89%
Respiratory toxicity - 0.7333 73.33%
Reproductive toxicity - 0.5396 53.96%
Mitochondrial toxicity - 0.6000 60.00%
Nephrotoxicity + 0.4733 47.33%
Acute Oral Toxicity (c) III 0.6815 68.15%
Estrogen receptor binding + 0.7882 78.82%
Androgen receptor binding + 0.6449 64.49%
Thyroid receptor binding + 0.7082 70.82%
Glucocorticoid receptor binding + 0.6499 64.99%
Aromatase binding + 0.5502 55.02%
PPAR gamma + 0.9257 92.57%
Honey bee toxicity - 0.9931 99.31%
Biodegradation + 0.6500 65.00%
Crustacea aquatic toxicity + 0.8644 86.44%
Fish aquatic toxicity + 0.9912 99.12%

Targets

Top

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 96.04% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.90% 99.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.46% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.10% 91.11%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 93.02% 92.08%
CHEMBL230 P35354 Cyclooxygenase-2 89.16% 89.63%
CHEMBL3401 O75469 Pregnane X receptor 83.21% 94.73%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.82% 90.71%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.44% 86.33%
CHEMBL4208 P20618 Proteasome component C5 80.04% 90.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.02% 95.56%

Plants that contains it

Top

Cross-Links

Top
PubChem 11771258
NPASS NPC149246
LOTUS LTS0103041
wikiData Q82301082