Kneglomeratanone B

Details

• Internal ID: 44cff1b0-01b9-4fc3-9157-1c6d60fac9bb
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones
• IUPAC Name: 1-(2,4-dihydroxy-6-tridecylphenyl)ethanone
• SMILES (Canonical): CCCCCCCCCCCCCC1=C(C(=CC(=C1)O)O)C(=O)C
• SMILES (Isomeric): CCCCCCCCCCCCCC1=C(C(=CC(=C1)O)O)C(=O)C
• InChI: InChI=1S/C21H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-18-15-19(23)16-20(24)21(18)17(2)22/h15-16,23-24H,3-14H2,1-2H3
• InChI Key: LKFIFZHFSPDZEZ-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₃₄O₃
• Molecular Weight: 334.50 g/mol
• Exact Mass: 334.25079494 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 8.20
• Atomic LogP (AlogP): 6.15
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 13

Synonyms

• 155233-38-8
• 1-(2,4-dihydroxy-6-tridecylphenyl)ethanone
• CHEMBL449313
• DTXSID80165863
• Ethanone, 1-(2,4-dihydroxy-6-tridecylphenyl)-

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9896	98.96%
Caco-2	+	0.7831	78.31%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.7714	77.14%
Subcellular localzation	Mitochondria	0.8873	88.73%
OATP2B1 inhibitior	-	0.8538	85.38%
OATP1B1 inhibitior	+	0.9364	93.64%
OATP1B3 inhibitior	+	0.9633	96.33%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	+	0.6781	67.81%
P-glycoprotein inhibitior	-	0.7328	73.28%
P-glycoprotein substrate	-	0.8188	81.88%
CYP3A4 substrate	-	0.5528	55.28%
CYP2C9 substrate	-	0.8060	80.60%
CYP2D6 substrate	-	0.8096	80.96%
CYP3A4 inhibition	+	0.6270	62.70%
CYP2C9 inhibition	+	0.5348	53.48%
CYP2C19 inhibition	+	0.5323	53.23%
CYP2D6 inhibition	-	0.6586	65.86%
CYP1A2 inhibition	+	0.6695	66.95%
CYP2C8 inhibition	-	0.5579	55.79%
CYP inhibitory promiscuity	+	0.5795	57.95%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.7634	76.34%
Carcinogenicity (trinary)	Non-required	0.7428	74.28%
Eye corrosion	-	0.8609	86.09%
Eye irritation	+	0.5904	59.04%
Skin irritation	+	0.5348	53.48%
Skin corrosion	-	0.5658	56.58%
Ames mutagenesis	-	0.8800	88.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7954	79.54%
Micronuclear	-	0.9300	93.00%
Hepatotoxicity	+	0.6117	61.17%
skin sensitisation	+	0.7545	75.45%
Respiratory toxicity	-	0.7778	77.78%
Reproductive toxicity	-	0.6131	61.31%
Mitochondrial toxicity	-	0.5625	56.25%
Nephrotoxicity	+	0.5294	52.94%
Acute Oral Toxicity (c)	III	0.4721	47.21%
Estrogen receptor binding	+	0.6858	68.58%
Androgen receptor binding	+	0.6468	64.68%
Thyroid receptor binding	+	0.6541	65.41%
Glucocorticoid receptor binding	+	0.6509	65.09%
Aromatase binding	-	0.5722	57.22%
PPAR gamma	+	0.8879	88.79%
Honey bee toxicity	-	0.9854	98.54%
Biodegradation	+	0.5750	57.50%
Crustacea aquatic toxicity	+	0.8348	83.48%
Fish aquatic toxicity	+	0.9959	99.59%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.29%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.02%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.29%	96.09%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	93.73%	92.08%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.70%	99.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	89.39%	96.95%
CHEMBL3401	O75469	Pregnane X receptor	89.22%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.76%	86.33%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	85.59%	97.29%
CHEMBL1929	P47989	Xanthine dehydrogenase	85.15%	96.12%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.95%	90.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.22%	89.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.19%	100.00%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	80.02%	97.21%

Plants that contains it

• Knema glomerata

Cross-Links

• PubChem: 196947
• LOTUS: LTS0013468
• wikiData: Q83035094