(2Z)-2-[(8S,8aR)-8,8a-dimethyl-3-oxo-5,6,7,8-tetrahydro-1H-naphthalen-2-ylidene]propanal

Details

• Internal ID: 11c9479a-64da-409c-bf6b-6431a7af8dc7
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids
• IUPAC Name: (2Z)-2-[(8S,8aR)-8,8a-dimethyl-3-oxo-5,6,7,8-tetrahydro-1H-naphthalen-2-ylidene]propanal
• InChI: InChI=1S/C15H20O2/c1-10(9-16)13-8-15(3)11(2)5-4-6-12(15)7-14(13)17/h7,9,11H,4-6,8H2,1-3H3/b13-10-/t11-,15+/m0/s1
• InChI Key: RTLBUBUPMGCBRN-SUCFZWDQSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₂
• Molecular Weight: 232.32 g/mol
• Exact Mass: 232.146329876 g/mol
• Topological Polar Surface Area (TPSA): 34.10 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 3.23
• 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	+	1.0000	100.00%
Caco-2	+	0.9282	92.82%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.6789	67.89%
OATP2B1 inhibitior	-	0.8558	85.58%
OATP1B1 inhibitior	+	0.9137	91.37%
OATP1B3 inhibitior	+	0.9662	96.62%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	+	0.5750	57.50%
BSEP inhibitior	-	0.7513	75.13%
P-glycoprotein inhibitior	-	0.9306	93.06%
P-glycoprotein substrate	-	0.8318	83.18%
CYP3A4 substrate	+	0.5500	55.00%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8737	87.37%
CYP3A4 inhibition	-	0.8480	84.80%
CYP2C9 inhibition	-	0.7636	76.36%
CYP2C19 inhibition	-	0.5705	57.05%
CYP2D6 inhibition	-	0.9319	93.19%
CYP1A2 inhibition	-	0.7824	78.24%
CYP2C8 inhibition	-	0.8715	87.15%
CYP inhibitory promiscuity	-	0.7653	76.53%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.4713	47.13%
Eye corrosion	-	0.9876	98.76%
Eye irritation	-	0.9239	92.39%
Skin irritation	+	0.5056	50.56%
Skin corrosion	-	0.9711	97.11%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4882	48.82%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	+	0.5928	59.28%
skin sensitisation	+	0.7044	70.44%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	+	0.5471	54.71%
Acute Oral Toxicity (c)	III	0.7693	76.93%
Estrogen receptor binding	-	0.8807	88.07%
Androgen receptor binding	+	0.5371	53.71%
Thyroid receptor binding	-	0.6593	65.93%
Glucocorticoid receptor binding	-	0.7264	72.64%
Aromatase binding	-	0.7720	77.20%
PPAR gamma	-	0.5966	59.66%
Honey bee toxicity	-	0.9287	92.87%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.9956	99.56%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.39%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.74%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	92.03%	100.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.53%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.77%	97.25%
CHEMBL2581	P07339	Cathepsin D	87.41%	98.95%
CHEMBL241	Q14432	Phosphodiesterase 3A	86.57%	92.94%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.35%	97.09%
CHEMBL1951	P21397	Monoamine oxidase A	85.17%	91.49%
CHEMBL1902	P62942	FK506-binding protein 1A	84.20%	97.05%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.62%	89.00%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	82.95%	94.78%
CHEMBL1871	P10275	Androgen Receptor	82.34%	96.43%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.61%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.89%	95.89%

Plants that contains it

• Senecio mauricei

Cross-Links

• PubChem: 162886978
• LOTUS: LTS0039775
• wikiData: Q105245209