2-(8,8a-dimethyl-3-oxo-5,6,7,8-tetrahydro-1H-naphthalen-2-ylidene)propyl acetate

Details

• Internal ID: 8380045b-79cf-4400-8c26-752ab1ab4b00
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids
• IUPAC Name: 2-(8,8a-dimethyl-3-oxo-5,6,7,8-tetrahydro-1H-naphthalen-2-ylidene)propyl acetate
• InChI: InChI=1S/C17H24O3/c1-11(10-20-13(3)18)15-9-17(4)12(2)6-5-7-14(17)8-16(15)19/h8,12H,5-7,9-10H2,1-4H3
• InChI Key: CEWBGSRDSZRHHJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₄O₃
• Molecular Weight: 276.40 g/mol
• Exact Mass: 276.17254462 g/mol
• Topological Polar Surface Area (TPSA): 43.40 Ų
• XlogP: 3.40
• Atomic LogP (AlogP): 3.59
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9973	99.73%
Caco-2	+	0.9157	91.57%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.8670	86.70%
OATP2B1 inhibitior	-	0.8572	85.72%
OATP1B1 inhibitior	+	0.9047	90.47%
OATP1B3 inhibitior	+	0.9132	91.32%
MATE1 inhibitior	+	0.7800	78.00%
OCT2 inhibitior	-	0.5250	52.50%
BSEP inhibitior	+	0.5866	58.66%
P-glycoprotein inhibitior	-	0.7706	77.06%
P-glycoprotein substrate	-	0.7432	74.32%
CYP3A4 substrate	+	0.6000	60.00%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.9075	90.75%
CYP3A4 inhibition	-	0.8635	86.35%
CYP2C9 inhibition	-	0.6820	68.20%
CYP2C19 inhibition	-	0.5523	55.23%
CYP2D6 inhibition	-	0.8966	89.66%
CYP1A2 inhibition	-	0.7293	72.93%
CYP2C8 inhibition	-	0.7355	73.55%
CYP inhibitory promiscuity	-	0.6451	64.51%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.4976	49.76%
Eye corrosion	-	0.9895	98.95%
Eye irritation	-	0.6794	67.94%
Skin irritation	-	0.5961	59.61%
Skin corrosion	-	0.9814	98.14%
Ames mutagenesis	-	0.7800	78.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7407	74.07%
Micronuclear	-	0.6600	66.00%
Hepatotoxicity	-	0.5625	56.25%
skin sensitisation	-	0.7058	70.58%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	-	0.5658	56.58%
Acute Oral Toxicity (c)	III	0.8079	80.79%
Estrogen receptor binding	-	0.6459	64.59%
Androgen receptor binding	+	0.5776	57.76%
Thyroid receptor binding	-	0.5750	57.50%
Glucocorticoid receptor binding	+	0.5858	58.58%
Aromatase binding	-	0.6554	65.54%
PPAR gamma	-	0.6705	67.05%
Honey bee toxicity	-	0.9218	92.18%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	+	1.0000	100.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.84%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.08%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.91%	91.11%
CHEMBL2581	P07339	Cathepsin D	92.43%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.43%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.35%	97.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.32%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.67%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.40%	95.56%
CHEMBL340	P08684	Cytochrome P450 3A4	83.62%	91.19%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.35%	86.33%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	82.55%	82.69%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.70%	95.89%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	80.81%	93.04%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.59%	94.33%

Plants that contains it

• Senecio ovatus

Cross-Links

• PubChem: 162897658
• LOTUS: LTS0028744
• wikiData: Q104956139