4-Methyl-1,2,3,4-tetrahydrobenzo[7]annulen-6-one

Details

• Internal ID: d75513c5-dbfc-4578-99a3-6a478b7f5f9a
• Taxonomy: Hydrocarbon derivatives > Tropones
• IUPAC Name: 4-methyl-1,2,3,4-tetrahydrobenzo[7]annulen-6-one
• SMILES (Canonical): CC1CCCC2=CC=CC(=O)C=C12
• SMILES (Isomeric): CC1CCCC2=CC=CC(=O)C=C12
• InChI: InChI=1S/C12H14O/c1-9-4-2-5-10-6-3-7-11(13)8-12(9)10/h3,6-9H,2,4-5H2,1H3
• InChI Key: PTSMDILTYWXXSJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₄O
• Molecular Weight: 174.24 g/mol
• Exact Mass: 174.104465066 g/mol
• Topological Polar Surface Area (TPSA): 17.10 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 2.49
• H-Bond Acceptor: 1
• H-Bond Donor: 0
• Rotatable Bonds: 0

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	+	0.9562	95.62%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.6857	68.57%
Subcellular localzation	Mitochondria	0.4990	49.90%
OATP2B1 inhibitior	-	0.8643	86.43%
OATP1B1 inhibitior	+	0.9413	94.13%
OATP1B3 inhibitior	+	0.9747	97.47%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.8509	85.09%
P-glycoprotein inhibitior	-	0.9816	98.16%
P-glycoprotein substrate	-	0.8698	86.98%
CYP3A4 substrate	-	0.5295	52.95%
CYP2C9 substrate	-	0.8086	80.86%
CYP2D6 substrate	-	0.7677	76.77%
CYP3A4 inhibition	-	0.9584	95.84%
CYP2C9 inhibition	-	0.8908	89.08%
CYP2C19 inhibition	-	0.8617	86.17%
CYP2D6 inhibition	-	0.9251	92.51%
CYP1A2 inhibition	+	0.7771	77.71%
CYP2C8 inhibition	-	0.9651	96.51%
CYP inhibitory promiscuity	-	0.9003	90.03%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8010	80.10%
Carcinogenicity (trinary)	Non-required	0.5708	57.08%
Eye corrosion	+	0.5000	50.00%
Eye irritation	+	0.6988	69.88%
Skin irritation	+	0.7475	74.75%
Skin corrosion	-	0.5056	50.56%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5764	57.64%
Micronuclear	-	0.9182	91.82%
Hepatotoxicity	-	0.5556	55.56%
skin sensitisation	+	0.7846	78.46%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	-	0.5677	56.77%
Mitochondrial toxicity	-	0.6625	66.25%
Nephrotoxicity	-	0.7644	76.44%
Acute Oral Toxicity (c)	III	0.7472	74.72%
Estrogen receptor binding	-	0.8748	87.48%
Androgen receptor binding	-	0.6723	67.23%
Thyroid receptor binding	-	0.7336	73.36%
Glucocorticoid receptor binding	-	0.8867	88.67%
Aromatase binding	-	0.7612	76.12%
PPAR gamma	-	0.7722	77.22%
Honey bee toxicity	-	0.9672	96.72%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.9690	96.90%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.39%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.00%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.00%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.74%	97.09%
CHEMBL1951	P21397	Monoamine oxidase A	89.23%	91.49%
CHEMBL4040	P28482	MAP kinase ERK2	88.55%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.90%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.72%	86.33%
CHEMBL5203	P33316	dUTP pyrophosphatase	87.40%	99.18%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.39%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.54%	100.00%
CHEMBL3192	Q9BY41	Histone deacetylase 8	84.33%	93.99%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	83.51%	93.03%
CHEMBL1902	P62942	FK506-binding protein 1A	82.07%	97.05%
CHEMBL2146302	O94925	Glutaminase kidney isoform, mitochondrial	81.80%	100.00%
CHEMBL217	P14416	Dopamine D2 receptor	80.45%	95.62%

Plants that contains it

• Grindelia hirsutula

Cross-Links

• PubChem: 101411219
• LOTUS: LTS0153946
• wikiData: Q105214871