(4-Methoxy-7,11-dimethyl-5,8,9,12-tetrahydrobenzo[10]annulen-1-yl) octadecanoate

Details

• Internal ID: 2f7dd79d-4d04-4b55-aebb-b5feec6a2c08
• Taxonomy: Benzenoids > Phenol ethers > Anisoles
• IUPAC Name: (4-methoxy-7,11-dimethyl-5,8,9,12-tetrahydrobenzo[10]annulen-1-yl) octadecanoate
• InChI: InChI=1S/C35H56O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-35(36)38-34-27-26-33(37-4)31-25-24-29(2)21-20-22-30(3)28-32(31)34/h22,24,26-27H,5-21,23,25,28H2,1-4H3
• InChI Key: KEQNDOBNCIQHAL-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₅₆O₃
• Molecular Weight: 524.80 g/mol
• Exact Mass: 524.42294564 g/mol
• Topological Polar Surface Area (TPSA): 35.50 Ų
• XlogP: 12.30
• Atomic LogP (AlogP): 10.63
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 18

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	-	0.5371	53.71%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.6266	62.66%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9443	94.43%
OATP1B3 inhibitior	+	0.9697	96.97%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.9942	99.42%
P-glycoprotein inhibitior	+	0.7730	77.30%
P-glycoprotein substrate	-	0.6602	66.02%
CYP3A4 substrate	+	0.5729	57.29%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7658	76.58%
CYP3A4 inhibition	-	0.7544	75.44%
CYP2C9 inhibition	-	0.8499	84.99%
CYP2C19 inhibition	+	0.5394	53.94%
CYP2D6 inhibition	-	0.9046	90.46%
CYP1A2 inhibition	+	0.5419	54.19%
CYP2C8 inhibition	+	0.6270	62.70%
CYP inhibitory promiscuity	+	0.5070	50.70%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8475	84.75%
Carcinogenicity (trinary)	Non-required	0.6250	62.50%
Eye corrosion	-	0.9824	98.24%
Eye irritation	-	0.7622	76.22%
Skin irritation	-	0.8488	84.88%
Skin corrosion	-	0.9833	98.33%
Ames mutagenesis	-	0.8000	80.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6644	66.44%
Micronuclear	-	0.8900	89.00%
Hepatotoxicity	+	0.5324	53.24%
skin sensitisation	-	0.6327	63.27%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.5778	57.78%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	+	0.4578	45.78%
Acute Oral Toxicity (c)	III	0.5247	52.47%
Estrogen receptor binding	+	0.5699	56.99%
Androgen receptor binding	+	0.6221	62.21%
Thyroid receptor binding	-	0.6374	63.74%
Glucocorticoid receptor binding	+	0.5717	57.17%
Aromatase binding	-	0.5256	52.56%
PPAR gamma	-	0.5641	56.41%
Honey bee toxicity	-	0.9261	92.61%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.7573	75.73%
Fish aquatic toxicity	+	0.9973	99.73%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.46%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	96.56%	99.17%
CHEMBL2581	P07339	Cathepsin D	94.59%	98.95%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	92.75%	92.08%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.60%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.15%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.35%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.08%	86.33%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.86%	90.71%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	85.46%	100.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.84%	96.00%
CHEMBL2535	P11166	Glucose transporter	83.83%	98.75%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.95%	93.56%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	80.80%	89.62%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163047414
• LOTUS: LTS0170480
• wikiData: Q104170225