7,9a-dimethyl-3-oxo-8,9-dihydro-7H-benzo[7]annulene-6-carbaldehyde

Details

• Internal ID: 219a5169-d15c-418c-8e07-b72e65ee9ebc
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones
• IUPAC Name: 7,9a-dimethyl-3-oxo-8,9-dihydro-7H-benzo[7]annulene-6-carbaldehyde
• InChI: InChI=1S/C14H16O2/c1-10-3-5-14(2)6-4-13(16)8-12(14)7-11(10)9-15/h4,6-10H,3,5H2,1-2H3
• InChI Key: FFLFOTYSMVCBGR-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₆O₂
• Molecular Weight: 216.27 g/mol
• Exact Mass: 216.115029749 g/mol
• Topological Polar Surface Area (TPSA): 34.10 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 2.61
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9974	99.74%
Caco-2	+	0.8140	81.40%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	+	0.6714	67.14%
Subcellular localzation	Mitochondria	0.5798	57.98%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8419	84.19%
OATP1B3 inhibitior	+	0.9675	96.75%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	-	0.8748	87.48%
P-glycoprotein inhibitior	-	0.9471	94.71%
P-glycoprotein substrate	-	0.8287	82.87%
CYP3A4 substrate	+	0.5720	57.20%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8816	88.16%
CYP3A4 inhibition	-	0.8138	81.38%
CYP2C9 inhibition	-	0.8457	84.57%
CYP2C19 inhibition	-	0.7931	79.31%
CYP2D6 inhibition	-	0.7672	76.72%
CYP1A2 inhibition	-	0.6109	61.09%
CYP2C8 inhibition	-	0.8283	82.83%
CYP inhibitory promiscuity	-	0.8145	81.45%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8711	87.11%
Carcinogenicity (trinary)	Non-required	0.5106	51.06%
Eye corrosion	-	0.9521	95.21%
Eye irritation	-	0.5383	53.83%
Skin irritation	+	0.6231	62.31%
Skin corrosion	-	0.9011	90.11%
Ames mutagenesis	-	0.7270	72.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.5991	59.91%
Micronuclear	-	0.8300	83.00%
Hepatotoxicity	+	0.5450	54.50%
skin sensitisation	+	0.8070	80.70%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	-	0.5778	57.78%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	+	0.4673	46.73%
Acute Oral Toxicity (c)	III	0.7393	73.93%
Estrogen receptor binding	-	0.7835	78.35%
Androgen receptor binding	-	0.5949	59.49%
Thyroid receptor binding	-	0.6287	62.87%
Glucocorticoid receptor binding	-	0.7731	77.31%
Aromatase binding	-	0.5270	52.70%
PPAR gamma	-	0.7875	78.75%
Honey bee toxicity	-	0.8885	88.85%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.6500	65.00%
Fish aquatic toxicity	+	0.9541	95.41%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5697	Q9GZT9	Egl nine homolog 1	93.90%	93.40%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.36%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.54%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.23%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.77%	100.00%
CHEMBL1951	P21397	Monoamine oxidase A	89.77%	91.49%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.94%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.96%	96.09%
CHEMBL1937	Q92769	Histone deacetylase 2	85.05%	94.75%
CHEMBL2581	P07339	Cathepsin D	84.46%	98.95%
CHEMBL1871	P10275	Androgen Receptor	82.76%	96.43%
CHEMBL1902	P62942	FK506-binding protein 1A	80.52%	97.05%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163052300
• LOTUS: LTS0247890
• wikiData: Q103818961