3,4a,5-Trimethyl-3,3a,4,5,6,7,8,9a-octahydrobenzo[f][1]benzofuran-2-one

Details

• Internal ID: e3b70733-491f-414a-99b1-2ba2063ecd0c
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
• IUPAC Name: 3,4a,5-trimethyl-3,3a,4,5,6,7,8,9a-octahydrobenzo[f][1]benzofuran-2-one
• InChI: InChI=1S/C15H22O2/c1-9-5-4-6-11-7-13-12(8-15(9,11)3)10(2)14(16)17-13/h7,9-10,12-13H,4-6,8H2,1-3H3
• InChI Key: RQEWSAVTNKKKGY-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₂
• Molecular Weight: 234.33 g/mol
• Exact Mass: 234.161979940 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 3.50
• Atomic LogP (AlogP): 3.32
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 0

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	+	0.9081	90.81%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.6857	68.57%
Subcellular localzation	Mitochondria	0.4759	47.59%
OATP2B1 inhibitior	-	0.8511	85.11%
OATP1B1 inhibitior	+	0.8946	89.46%
OATP1B3 inhibitior	+	0.9657	96.57%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.5000	50.00%
BSEP inhibitior	-	0.9402	94.02%
P-glycoprotein inhibitior	-	0.9231	92.31%
P-glycoprotein substrate	-	0.8785	87.85%
CYP3A4 substrate	+	0.5789	57.89%
CYP2C9 substrate	-	0.8092	80.92%
CYP2D6 substrate	-	0.8502	85.02%
CYP3A4 inhibition	-	0.6793	67.93%
CYP2C9 inhibition	-	0.9086	90.86%
CYP2C19 inhibition	+	0.6018	60.18%
CYP2D6 inhibition	-	0.9373	93.73%
CYP1A2 inhibition	+	0.7596	75.96%
CYP2C8 inhibition	-	0.8953	89.53%
CYP inhibitory promiscuity	-	0.6859	68.59%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.4540	45.40%
Eye corrosion	-	0.9848	98.48%
Eye irritation	-	0.9630	96.30%
Skin irritation	+	0.5267	52.67%
Skin corrosion	-	0.9514	95.14%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5805	58.05%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	+	0.6553	65.53%
skin sensitisation	+	0.4902	49.02%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	+	0.5362	53.62%
Acute Oral Toxicity (c)	III	0.7475	74.75%
Estrogen receptor binding	-	0.6933	69.33%
Androgen receptor binding	-	0.7403	74.03%
Thyroid receptor binding	-	0.6054	60.54%
Glucocorticoid receptor binding	-	0.5000	50.00%
Aromatase binding	-	0.6049	60.49%
PPAR gamma	-	0.7418	74.18%
Honey bee toxicity	-	0.8849	88.49%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	+	0.6700	67.00%
Fish aquatic toxicity	+	0.9960	99.60%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.35%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.45%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.44%	100.00%
CHEMBL1951	P21397	Monoamine oxidase A	88.99%	91.49%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.95%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.28%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.15%	97.25%
CHEMBL2581	P07339	Cathepsin D	84.12%	98.95%
CHEMBL1871	P10275	Androgen Receptor	83.34%	96.43%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.39%	89.00%

Plants that contains it

• Frullania dilatata

Cross-Links

• PubChem: 163072031
• LOTUS: LTS0151697
• wikiData: Q105210250