methyl 2-(8-formyl-4a-methyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl)prop-2-enoate

Details

• Internal ID: 5e6a9279-1bf2-4909-8e31-48e7fb39e7ea
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids
• IUPAC Name: methyl 2-(8-formyl-4a-methyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl)prop-2-enoate
• InChI: InChI=1S/C16H22O3/c1-11(15(18)19-3)12-6-8-16(2)7-4-5-13(10-17)14(16)9-12/h5,10,12,14H,1,4,6-9H2,2-3H3
• InChI Key: HQPGFIHOVDBZME-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₂O₃
• Molecular Weight: 262.34 g/mol
• Exact Mass: 262.15689456 g/mol
• Topological Polar Surface Area (TPSA): 43.40 Ų
• XlogP: 3.50
• Atomic LogP (AlogP): 3.06
• 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	+	0.9950	99.50%
Caco-2	+	0.8557	85.57%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.6119	61.19%
OATP2B1 inhibitior	-	0.8545	85.45%
OATP1B1 inhibitior	+	0.8951	89.51%
OATP1B3 inhibitior	+	0.9217	92.17%
MATE1 inhibitior	-	0.5400	54.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.7555	75.55%
P-glycoprotein inhibitior	-	0.8061	80.61%
P-glycoprotein substrate	-	0.7588	75.88%
CYP3A4 substrate	+	0.6081	60.81%
CYP2C9 substrate	-	0.8054	80.54%
CYP2D6 substrate	-	0.8838	88.38%
CYP3A4 inhibition	-	0.7185	71.85%
CYP2C9 inhibition	-	0.7500	75.00%
CYP2C19 inhibition	-	0.6136	61.36%
CYP2D6 inhibition	-	0.9170	91.70%
CYP1A2 inhibition	-	0.7603	76.03%
CYP2C8 inhibition	-	0.6779	67.79%
CYP inhibitory promiscuity	-	0.7682	76.82%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8220	82.20%
Carcinogenicity (trinary)	Non-required	0.5919	59.19%
Eye corrosion	-	0.9369	93.69%
Eye irritation	-	0.8512	85.12%
Skin irritation	-	0.7325	73.25%
Skin corrosion	-	0.9815	98.15%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8687	86.87%
Micronuclear	-	0.7300	73.00%
Hepatotoxicity	+	0.5418	54.18%
skin sensitisation	+	0.6555	65.55%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	-	0.5778	57.78%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	+	0.6623	66.23%
Acute Oral Toxicity (c)	III	0.7617	76.17%
Estrogen receptor binding	+	0.5475	54.75%
Androgen receptor binding	-	0.5991	59.91%
Thyroid receptor binding	-	0.5186	51.86%
Glucocorticoid receptor binding	+	0.7260	72.60%
Aromatase binding	-	0.5055	50.55%
PPAR gamma	+	0.5539	55.39%
Honey bee toxicity	-	0.7563	75.63%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	+	0.5500	55.00%
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	96.80%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.69%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.95%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.35%	95.56%
CHEMBL4208	P20618	Proteasome component C5	86.30%	90.00%
CHEMBL4040	P28482	MAP kinase ERK2	85.62%	83.82%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.55%	97.09%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	83.88%	93.03%
CHEMBL221	P23219	Cyclooxygenase-1	83.88%	90.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.83%	94.45%
CHEMBL5028	O14672	ADAM10	83.28%	97.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.04%	95.89%
CHEMBL340	P08684	Cytochrome P450 3A4	81.77%	91.19%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.12%	100.00%

Plants that contains it

• Cassinia laevis

Cross-Links

• PubChem: 162892099
• LOTUS: LTS0041751
• wikiData: Q105032365