(3,8-Dimethyl-6-oxo-5-propan-2-ylidene-1,2,4a,7,8,8a-hexahydronaphthalen-2-yl) acetate

Details

• Internal ID: 3e4b85b3-1d27-455d-9623-da36a16cfbad
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (3,8-dimethyl-6-oxo-5-propan-2-ylidene-1,2,4a,7,8,8a-hexahydronaphthalen-2-yl) acetate
• InChI: InChI=1S/C17H24O3/c1-9(2)17-14-6-11(4)16(20-12(5)18)8-13(14)10(3)7-15(17)19/h6,10,13-14,16H,7-8H2,1-5H3
• InChI Key: HIEJMYXUMUNVKS-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: 2.90
• Atomic LogP (AlogP): 3.45
• H-Bond Acceptor: 3
• 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	+	0.9403	94.03%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.8116	81.16%
OATP2B1 inhibitior	-	0.8590	85.90%
OATP1B1 inhibitior	+	0.9257	92.57%
OATP1B3 inhibitior	+	0.9496	94.96%
MATE1 inhibitior	+	0.6000	60.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.8367	83.67%
P-glycoprotein inhibitior	-	0.8196	81.96%
P-glycoprotein substrate	-	0.7777	77.77%
CYP3A4 substrate	+	0.5627	56.27%
CYP2C9 substrate	-	0.8058	80.58%
CYP2D6 substrate	-	0.9017	90.17%
CYP3A4 inhibition	-	0.6602	66.02%
CYP2C9 inhibition	-	0.7472	74.72%
CYP2C19 inhibition	-	0.6670	66.70%
CYP2D6 inhibition	-	0.9242	92.42%
CYP1A2 inhibition	-	0.8088	80.88%
CYP2C8 inhibition	-	0.8148	81.48%
CYP inhibitory promiscuity	-	0.6995	69.95%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8556	85.56%
Carcinogenicity (trinary)	Non-required	0.5123	51.23%
Eye corrosion	-	0.9817	98.17%
Eye irritation	-	0.7487	74.87%
Skin irritation	-	0.7040	70.40%
Skin corrosion	-	0.9834	98.34%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7103	71.03%
Micronuclear	-	0.5900	59.00%
Hepatotoxicity	+	0.8743	87.43%
skin sensitisation	+	0.6059	60.59%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	+	0.4898	48.98%
Acute Oral Toxicity (c)	III	0.6699	66.99%
Estrogen receptor binding	-	0.6170	61.70%
Androgen receptor binding	-	0.6769	67.69%
Thyroid receptor binding	-	0.6613	66.13%
Glucocorticoid receptor binding	-	0.6161	61.61%
Aromatase binding	-	0.8931	89.31%
PPAR gamma	-	0.7738	77.38%
Honey bee toxicity	-	0.7900	79.00%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5300	53.00%
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
CHEMBL2581	P07339	Cathepsin D	94.09%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.62%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.25%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.37%	85.14%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	88.39%	94.80%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.19%	99.23%
CHEMBL340	P08684	Cytochrome P450 3A4	81.79%	91.19%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.04%	95.56%

Plants that contains it

• Ageratina adenophora

Cross-Links

• PubChem: 102194317
• LOTUS: LTS0101224
• wikiData: Q105028797