2,4a,5-trimethyl-1-[2-(5-oxo-2H-furan-4-yl)ethyl]-2,3,4,7,8,8a-hexahydronaphthalene-1-carbaldehyde

Details

• Internal ID: feeef65c-3800-4d90-870a-3f796933f298
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones
• IUPAC Name: 2,4a,5-trimethyl-1-[2-(5-oxo-2H-furan-4-yl)ethyl]-2,3,4,7,8,8a-hexahydronaphthalene-1-carbaldehyde
• InChI: InChI=1S/C20H28O3/c1-14-5-4-6-17-19(14,3)10-7-15(2)20(17,13-21)11-8-16-9-12-23-18(16)22/h5,9,13,15,17H,4,6-8,10-12H2,1-3H3
• InChI Key: GVGYHBDXFYNVMA-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₈O₃
• Molecular Weight: 316.40 g/mol
• Exact Mass: 316.20384475 g/mol
• Topological Polar Surface Area (TPSA): 43.40 Ų
• XlogP: 4.00
• Atomic LogP (AlogP): 4.23
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9965	99.65%
Caco-2	+	0.8144	81.44%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.6958	69.58%
OATP2B1 inhibitior	-	0.8642	86.42%
OATP1B1 inhibitior	+	0.8781	87.81%
OATP1B3 inhibitior	+	0.9514	95.14%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	+	0.6000	60.00%
BSEP inhibitior	+	0.8108	81.08%
P-glycoprotein inhibitior	-	0.7093	70.93%
P-glycoprotein substrate	-	0.7444	74.44%
CYP3A4 substrate	+	0.6164	61.64%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8828	88.28%
CYP3A4 inhibition	-	0.7357	73.57%
CYP2C9 inhibition	-	0.7854	78.54%
CYP2C19 inhibition	-	0.6929	69.29%
CYP2D6 inhibition	-	0.9018	90.18%
CYP1A2 inhibition	-	0.5000	50.00%
CYP2C8 inhibition	-	0.6658	66.58%
CYP inhibitory promiscuity	-	0.6552	65.52%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.5702	57.02%
Eye corrosion	-	0.9783	97.83%
Eye irritation	-	0.9474	94.74%
Skin irritation	-	0.5595	55.95%
Skin corrosion	-	0.9372	93.72%
Ames mutagenesis	-	0.5866	58.66%
Human Ether-a-go-go-Related Gene inhibition	+	0.8215	82.15%
Micronuclear	-	0.8000	80.00%
Hepatotoxicity	-	0.5695	56.95%
skin sensitisation	-	0.7271	72.71%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.5444	54.44%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	+	0.4837	48.37%
Acute Oral Toxicity (c)	III	0.7433	74.33%
Estrogen receptor binding	+	0.6353	63.53%
Androgen receptor binding	+	0.6543	65.43%
Thyroid receptor binding	+	0.7280	72.80%
Glucocorticoid receptor binding	+	0.7166	71.66%
Aromatase binding	+	0.6174	61.74%
PPAR gamma	-	0.5284	52.84%
Honey bee toxicity	-	0.8364	83.64%
Biodegradation	-	0.8000	80.00%
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
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.52%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.71%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.57%	91.11%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	92.26%	94.80%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.17%	97.09%
CHEMBL2581	P07339	Cathepsin D	89.64%	98.95%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	88.80%	93.40%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.74%	100.00%
CHEMBL4072	P07858	Cathepsin B	87.04%	93.67%
CHEMBL1937	Q92769	Histone deacetylase 2	85.27%	94.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.26%	86.33%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	85.21%	86.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.72%	96.09%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	82.08%	83.57%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	81.62%	82.69%

Plants that contains it

• Solidago nemoralis

Cross-Links

• PubChem: 163006416
• LOTUS: LTS0089202
• wikiData: Q105021214