1,2,3,4-Tetrahydro-2,6-dimethyl-7-octylnaphthalene

Details

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Internal ID 67446834-6a53-4d30-aeba-90617ca7fa3d
Taxonomy Benzenoids > Tetralins
IUPAC Name 2,6-dimethyl-7-octyl-1,2,3,4-tetrahydronaphthalene
SMILES (Canonical) CCCCCCCCC1=CC2=C(CCC(C2)C)C=C1C
SMILES (Isomeric) CCCCCCCCC1=CC2=C(CCC(C2)C)C=C1C
InChI InChI=1S/C20H32/c1-4-5-6-7-8-9-10-18-15-20-13-16(2)11-12-19(20)14-17(18)3/h14-16H,4-13H2,1-3H3
InChI Key QXCGTKPQXLLOQZ-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C20H32
Molecular Weight 272.50 g/mol
Exact Mass 272.250401021 g/mol
Topological Polar Surface Area (TPSA) 0.00 Ų
XlogP 8.00
Atomic LogP (AlogP) 6.02
H-Bond Acceptor 0
H-Bond Donor 0
Rotatable Bonds 7

Synonyms

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1,2,3,4-Tetrahydro-2,6-dimethyl-7-octylnaphthalene
QXCGTKPQXLLOQZ-UHFFFAOYSA-N
1,2,3,4-tetrahydro-2,6-di-methyl-7-octylnaphthalene
2,6-Dimethyl-7-octyl-1,2,3,4-tetrahydronaphthalene #

2D Structure

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2D Structure of 1,2,3,4-Tetrahydro-2,6-dimethyl-7-octylnaphthalene

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 1.0000 100.00%
Caco-2 + 0.9757 97.57%
Blood Brain Barrier + 0.9750 97.50%
Human oral bioavailability + 0.5143 51.43%
Subcellular localzation Lysosomes 0.4968 49.68%
OATP2B1 inhibitior - 0.8530 85.30%
OATP1B1 inhibitior + 0.9122 91.22%
OATP1B3 inhibitior + 0.9540 95.40%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.7387 73.87%
P-glycoprotein inhibitior - 0.6092 60.92%
P-glycoprotein substrate + 0.5796 57.96%
CYP3A4 substrate - 0.5000 50.00%
CYP2C9 substrate - 0.6431 64.31%
CYP2D6 substrate + 0.4176 41.76%
CYP3A4 inhibition - 0.9365 93.65%
CYP2C9 inhibition - 0.7873 78.73%
CYP2C19 inhibition - 0.6223 62.23%
CYP2D6 inhibition - 0.9046 90.46%
CYP1A2 inhibition + 0.5930 59.30%
CYP2C8 inhibition + 0.4857 48.57%
CYP inhibitory promiscuity + 0.6811 68.11%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7400 74.00%
Carcinogenicity (trinary) Non-required 0.4693 46.93%
Eye corrosion - 0.8248 82.48%
Eye irritation - 0.8534 85.34%
Skin irritation - 0.6395 63.95%
Skin corrosion - 0.8630 86.30%
Ames mutagenesis - 0.7869 78.69%
Human Ether-a-go-go-Related Gene inhibition + 0.8932 89.32%
Micronuclear - 0.9900 99.00%
Hepatotoxicity + 0.6449 64.49%
skin sensitisation + 0.7307 73.07%
Respiratory toxicity - 0.5667 56.67%
Reproductive toxicity - 0.7470 74.70%
Mitochondrial toxicity + 0.5375 53.75%
Nephrotoxicity - 0.8338 83.38%
Acute Oral Toxicity (c) IV 0.6255 62.55%
Estrogen receptor binding - 0.5398 53.98%
Androgen receptor binding + 0.5743 57.43%
Thyroid receptor binding + 0.7009 70.09%
Glucocorticoid receptor binding - 0.5860 58.60%
Aromatase binding - 0.6572 65.72%
PPAR gamma + 0.6803 68.03%
Honey bee toxicity - 0.9692 96.92%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.8737 87.37%
Fish aquatic toxicity + 1.0000 100.00%

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 97.34% 98.95%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 96.05% 94.80%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 94.78% 92.08%
CHEMBL5805 Q9NR97 Toll-like receptor 8 94.25% 96.25%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.38% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.35% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.13% 91.11%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 91.85% 86.00%
CHEMBL1907 P15144 Aminopeptidase N 90.78% 93.31%
CHEMBL2073 P07947 Tyrosine-protein kinase YES 90.54% 83.14%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 89.62% 90.24%
CHEMBL5203 P33316 dUTP pyrophosphatase 89.23% 99.18%
CHEMBL3568 P29475 Nitric-oxide synthase, brain 87.52% 95.46%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 87.10% 95.34%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.01% 97.09%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.93% 95.89%
CHEMBL253 P34972 Cannabinoid CB2 receptor 85.80% 97.25%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 85.75% 90.24%
CHEMBL4581 P52732 Kinesin-like protein 1 85.52% 93.18%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.47% 99.17%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 84.96% 96.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.89% 95.89%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.25% 100.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.81% 100.00%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 82.68% 90.71%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.97% 90.71%
CHEMBL3401 O75469 Pregnane X receptor 81.41% 94.73%
CHEMBL240 Q12809 HERG 81.32% 89.76%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.46% 95.56%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 80.43% 95.17%

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.
Bupleurum chinense
Bupleurum falcatum
Bupleurum scorzonerifolium

Cross-Links

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PubChem 599775
NPASS NPC287584