(6-formyl-1-methyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-yl) acetate

Details

• Internal ID: b2d73e06-7715-450a-afa1-a6f2d012d0ce
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (6-formyl-1-methyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-yl) acetate
• SMILES (Canonical): CC(C)C1CCC(C2C1C=C(CC2)C=O)(C)OC(=O)C
• SMILES (Isomeric): CC(C)C1CCC(C2C1C=C(CC2)C=O)(C)OC(=O)C
• InChI: InChI=1S/C17H26O3/c1-11(2)14-7-8-17(4,20-12(3)19)16-6-5-13(10-18)9-15(14)16/h9-11,14-16H,5-8H2,1-4H3
• InChI Key: JJGYLHXEVHMANI-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₆O₃
• Molecular Weight: 278.40 g/mol
• Exact Mass: 278.18819469 g/mol
• Topological Polar Surface Area (TPSA): 43.40 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 3.53
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9971	99.71%
Caco-2	+	0.8283	82.83%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.8167	81.67%
OATP2B1 inhibitior	-	0.8604	86.04%
OATP1B1 inhibitior	+	0.8377	83.77%
OATP1B3 inhibitior	+	0.9522	95.22%
MATE1 inhibitior	-	0.5200	52.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	-	0.5918	59.18%
P-glycoprotein inhibitior	-	0.7183	71.83%
P-glycoprotein substrate	-	0.7934	79.34%
CYP3A4 substrate	+	0.6099	60.99%
CYP2C9 substrate	-	0.8038	80.38%
CYP2D6 substrate	-	0.8989	89.89%
CYP3A4 inhibition	-	0.7890	78.90%
CYP2C9 inhibition	-	0.7554	75.54%
CYP2C19 inhibition	+	0.5266	52.66%
CYP2D6 inhibition	-	0.9450	94.50%
CYP1A2 inhibition	-	0.9308	93.08%
CYP2C8 inhibition	-	0.7168	71.68%
CYP inhibitory promiscuity	-	0.8838	88.38%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9143	91.43%
Carcinogenicity (trinary)	Non-required	0.4989	49.89%
Eye corrosion	-	0.9844	98.44%
Eye irritation	-	0.9326	93.26%
Skin irritation	-	0.5827	58.27%
Skin corrosion	-	0.9808	98.08%
Ames mutagenesis	-	0.8500	85.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7309	73.09%
Micronuclear	-	0.6700	67.00%
Hepatotoxicity	+	0.5231	52.31%
skin sensitisation	+	0.6745	67.45%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	-	0.6831	68.31%
Acute Oral Toxicity (c)	III	0.8501	85.01%
Estrogen receptor binding	+	0.5567	55.67%
Androgen receptor binding	+	0.5372	53.72%
Thyroid receptor binding	-	0.4875	48.75%
Glucocorticoid receptor binding	-	0.5181	51.81%
Aromatase binding	-	0.6617	66.17%
PPAR gamma	-	0.6576	65.76%
Honey bee toxicity	-	0.8373	83.73%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.7655	76.55%
Fish aquatic toxicity	+	0.9969	99.69%

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	98.34%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.30%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.75%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.70%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.47%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.54%	95.56%
CHEMBL340	P08684	Cytochrome P450 3A4	85.31%	91.19%
CHEMBL5028	O14672	ADAM10	84.45%	97.50%
CHEMBL2581	P07339	Cathepsin D	83.08%	98.95%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.37%	95.89%

Plants that contains it

• Chamaecyparis obtusa

Cross-Links

• PubChem: 85386138
• LOTUS: LTS0111762
• wikiData: Q105129651