1,3,5-Tridecanoylbenzene

Details

• Internal ID: 989cf43e-3f1f-4539-a600-657e9490921a
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones
• IUPAC Name: 1-[3,5-di(decanoyl)phenyl]decan-1-one
• SMILES (Canonical): CCCCCCCCCC(=O)C1=CC(=CC(=C1)C(=O)CCCCCCCCC)C(=O)CCCCCCCCC
• SMILES (Isomeric): CCCCCCCCCC(=O)C1=CC(=CC(=C1)C(=O)CCCCCCCCC)C(=O)CCCCCCCCC
• InChI: InChI=1S/C36H60O3/c1-4-7-10-13-16-19-22-25-34(37)31-28-32(35(38)26-23-20-17-14-11-8-5-2)30-33(29-31)36(39)27-24-21-18-15-12-9-6-3/h28-30H,4-27H2,1-3H3
• InChI Key: MFGKFQHFYRRCPX-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₆₀O₃
• Molecular Weight: 540.90 g/mol
• Exact Mass: 540.45424577 g/mol
• Topological Polar Surface Area (TPSA): 51.20 Ų
• XlogP: 13.20
• Atomic LogP (AlogP): 11.66
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 27

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9966	99.66%
Caco-2	-	0.6464	64.64%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7056	70.56%
OATP2B1 inhibitior	-	0.8573	85.73%
OATP1B1 inhibitior	+	0.8648	86.48%
OATP1B3 inhibitior	+	0.9595	95.95%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	+	0.8477	84.77%
P-glycoprotein inhibitior	+	0.7347	73.47%
P-glycoprotein substrate	-	0.8902	89.02%
CYP3A4 substrate	-	0.7162	71.62%
CYP2C9 substrate	-	0.8000	80.00%
CYP2D6 substrate	-	0.7338	73.38%
CYP3A4 inhibition	-	0.8265	82.65%
CYP2C9 inhibition	-	0.8022	80.22%
CYP2C19 inhibition	-	0.8604	86.04%
CYP2D6 inhibition	-	0.9050	90.50%
CYP1A2 inhibition	-	0.5396	53.96%
CYP2C8 inhibition	-	0.9345	93.45%
CYP inhibitory promiscuity	-	0.8003	80.03%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7323	73.23%
Carcinogenicity (trinary)	Non-required	0.6821	68.21%
Eye corrosion	-	0.7155	71.55%
Eye irritation	+	0.8472	84.72%
Skin irritation	-	0.7221	72.21%
Skin corrosion	-	0.9452	94.52%
Ames mutagenesis	-	0.9300	93.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4235	42.35%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	+	0.6391	63.91%
skin sensitisation	-	0.7054	70.54%
Respiratory toxicity	-	0.7889	78.89%
Reproductive toxicity	-	0.5551	55.51%
Mitochondrial toxicity	-	0.9125	91.25%
Nephrotoxicity	-	0.6560	65.60%
Acute Oral Toxicity (c)	III	0.7554	75.54%
Estrogen receptor binding	-	0.7379	73.79%
Androgen receptor binding	-	0.6789	67.89%
Thyroid receptor binding	-	0.5323	53.23%
Glucocorticoid receptor binding	-	0.7942	79.42%
Aromatase binding	-	0.7038	70.38%
PPAR gamma	-	0.6801	68.01%
Honey bee toxicity	-	0.9965	99.65%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.8038	80.38%
Fish aquatic toxicity	+	0.9835	98.35%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3060	Q9Y345	Glycine transporter 2	96.24%	99.17%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	95.13%	92.08%
CHEMBL2581	P07339	Cathepsin D	94.80%	98.95%
CHEMBL230	P35354	Cyclooxygenase-2	94.32%	89.63%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.32%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.65%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.38%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	82.06%	94.73%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.62%	90.71%
CHEMBL221	P23219	Cyclooxygenase-1	80.97%	90.17%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	80.66%	100.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.06%	96.95%

Plants that contains it

• Houttuynia cordata

Cross-Links

• PubChem: 86173717
• LOTUS: LTS0175832
• wikiData: Q105162648