3,5,5,9-Tetramethyl-6,7-dihydro-5H-benzo[7]annulene

Details

• Internal ID: 0f3499fa-6c68-438d-863d-b1171dfe9e26
• Taxonomy: Benzenoids
• IUPAC Name: 2,5,9,9-tetramethyl-7,8-dihydrobenzo[7]annulene
• InChI: InChI=1S/C15H20/c1-11-7-8-13-12(2)6-5-9-15(3,4)14(13)10-11/h6-8,10H,5,9H2,1-4H3
• InChI Key: QUJMJHNEMNHELG-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀
• Molecular Weight: 200.32 g/mol
• Exact Mass: 200.156500638 g/mol
• Topological Polar Surface Area (TPSA): 0.00 Ų
• XlogP: 4.70
• Atomic LogP (AlogP): 4.47
• H-Bond Acceptor: 0
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

• QUJMJHNEMNHELG-UHFFFAOYSA-N
• 3,5,5,9-Tetramethyl-6,7-dihydro-5H-benzo[7]annulene
• 5H-Benzocycloheptene, 6,7-dihydro-3,5,5,9-tetramethyl-

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9950	99.50%
Caco-2	+	0.9366	93.66%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	+	0.6857	68.57%
Subcellular localzation	Lysosomes	0.6560	65.60%
OATP2B1 inhibitior	-	0.8611	86.11%
OATP1B1 inhibitior	+	0.9182	91.82%
OATP1B3 inhibitior	+	0.9275	92.75%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.8496	84.96%
P-glycoprotein inhibitior	-	0.9582	95.82%
P-glycoprotein substrate	-	0.8545	85.45%
CYP3A4 substrate	-	0.5692	56.92%
CYP2C9 substrate	-	0.8108	81.08%
CYP2D6 substrate	-	0.7162	71.62%
CYP3A4 inhibition	-	0.8118	81.18%
CYP2C9 inhibition	-	0.8287	82.87%
CYP2C19 inhibition	-	0.5508	55.08%
CYP2D6 inhibition	-	0.7384	73.84%
CYP1A2 inhibition	-	0.6809	68.09%
CYP2C8 inhibition	-	0.7122	71.22%
CYP inhibitory promiscuity	-	0.5802	58.02%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7000	70.00%
Carcinogenicity (trinary)	Non-required	0.4750	47.50%
Eye corrosion	-	0.9400	94.00%
Eye irritation	+	0.9415	94.15%
Skin irritation	+	0.6949	69.49%
Skin corrosion	-	0.9224	92.24%
Ames mutagenesis	-	0.7700	77.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3970	39.70%
Micronuclear	-	0.9882	98.82%
Hepatotoxicity	+	0.6625	66.25%
skin sensitisation	+	0.8337	83.37%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	+	0.5556	55.56%
Mitochondrial toxicity	-	0.5840	58.40%
Nephrotoxicity	+	0.5295	52.95%
Acute Oral Toxicity (c)	III	0.7738	77.38%
Estrogen receptor binding	-	0.8102	81.02%
Androgen receptor binding	-	0.5883	58.83%
Thyroid receptor binding	-	0.6346	63.46%
Glucocorticoid receptor binding	-	0.8265	82.65%
Aromatase binding	-	0.6597	65.97%
PPAR gamma	-	0.8330	83.30%
Honey bee toxicity	-	0.9413	94.13%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.7200	72.00%
Fish aquatic toxicity	+	0.9958	99.58%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2039	P27338	Monoamine oxidase B	98.11%	92.51%
CHEMBL240	Q12809	HERG	96.49%	89.76%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.66%	91.11%
CHEMBL3492	P49721	Proteasome Macropain subunit	92.92%	90.24%
CHEMBL1951	P21397	Monoamine oxidase A	89.73%	91.49%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.55%	95.56%
CHEMBL4208	P20618	Proteasome component C5	89.26%	90.00%
CHEMBL1937	Q92769	Histone deacetylase 2	88.27%	94.75%
CHEMBL2581	P07339	Cathepsin D	88.11%	98.95%
CHEMBL3192	Q9BY41	Histone deacetylase 8	84.77%	93.99%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.38%	96.09%
CHEMBL3902	P09211	Glutathione S-transferase Pi	82.40%	93.81%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	82.33%	90.93%
CHEMBL4145	Q9UKV0	Histone deacetylase 9	82.21%	85.49%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.15%	86.33%
CHEMBL1907	P15144	Aminopeptidase N	81.04%	93.31%

Plants that contains it

• Cedrus libani

Cross-Links

• PubChem: 6428454
• LOTUS: LTS0272874
• wikiData: Q105228223