3-[2-(5,5,8a-trimethyl-2-methylidene-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl)ethylidene]-5-hydroxyoxolan-2-one

Details

• Internal ID: 1ec40709-d425-49d9-ac68-0ddc39361185
• Taxonomy: Organoheterocyclic compounds > Lactones > Gamma butyrolactones
• IUPAC Name: 3-[2-(5,5,8a-trimethyl-2-methylidene-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl)ethylidene]-5-hydroxyoxolan-2-one
• InChI: InChI=1S/C20H28O4/c1-12-10-15(21)17-19(2,3)8-5-9-20(17,4)14(12)7-6-13-11-16(22)24-18(13)23/h6,14,16-17,22H,1,5,7-11H2,2-4H3
• InChI Key: GQEHHMNYGFNQSN-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₈O₄
• Molecular Weight: 332.40 g/mol
• Exact Mass: 332.19875937 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 3.60
• Atomic LogP (AlogP): 3.55
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9915	99.15%
Caco-2	+	0.5266	52.66%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.6787	67.87%
OATP2B1 inhibitior	-	0.8655	86.55%
OATP1B1 inhibitior	+	0.7783	77.83%
OATP1B3 inhibitior	-	0.2703	27.03%
MATE1 inhibitior	-	0.7400	74.00%
OCT2 inhibitior	-	0.5500	55.00%
BSEP inhibitior	-	0.7683	76.83%
P-glycoprotein inhibitior	-	0.6683	66.83%
P-glycoprotein substrate	-	0.8058	80.58%
CYP3A4 substrate	+	0.6361	63.61%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8920	89.20%
CYP3A4 inhibition	+	0.5213	52.13%
CYP2C9 inhibition	-	0.8692	86.92%
CYP2C19 inhibition	-	0.8949	89.49%
CYP2D6 inhibition	-	0.9618	96.18%
CYP1A2 inhibition	-	0.8068	80.68%
CYP2C8 inhibition	-	0.7854	78.54%
CYP inhibitory promiscuity	-	0.9364	93.64%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.5982	59.82%
Eye corrosion	-	0.9907	99.07%
Eye irritation	-	0.9297	92.97%
Skin irritation	+	0.6437	64.37%
Skin corrosion	-	0.8940	89.40%
Ames mutagenesis	-	0.5454	54.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.6737	67.37%
Micronuclear	-	0.8000	80.00%
Hepatotoxicity	+	0.5075	50.75%
skin sensitisation	-	0.7125	71.25%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.9125	91.25%
Nephrotoxicity	+	0.4804	48.04%
Acute Oral Toxicity (c)	I	0.6726	67.26%
Estrogen receptor binding	+	0.6027	60.27%
Androgen receptor binding	+	0.6482	64.82%
Thyroid receptor binding	+	0.6211	62.11%
Glucocorticoid receptor binding	+	0.6983	69.83%
Aromatase binding	+	0.6299	62.99%
PPAR gamma	+	0.5514	55.14%
Honey bee toxicity	-	0.7802	78.02%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.9968	99.68%

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	96.22%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.97%	91.11%
CHEMBL2581	P07339	Cathepsin D	90.37%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.12%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.27%	99.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.89%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.48%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.29%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.08%	94.45%
CHEMBL4040	P28482	MAP kinase ERK2	80.03%	83.82%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 75073173
• LOTUS: LTS0250906
• wikiData: Q105015333