Talaflavuterpenoid A

Details

• Internal ID: 1309fe7e-a337-4cbb-b9c3-78ff5c5b796a
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (4S,4aS,5S)-4a,5-dimethyl-4-[(2R)-2-methyloxiran-2-yl]-4,5,6,7-tetrahydronaphthalen-1-one
• InChI: InChI=1S/C15H20O2/c1-10-5-4-6-11-12(16)7-8-13(15(10,11)3)14(2)9-17-14/h6-8,10,13H,4-5,9H2,1-3H3/t10-,13+,14-,15+/m0/s1
• InChI Key: MFELRXPRKQWSKK-OADPDTJPSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₂
• Molecular Weight: 232.32 g/mol
• Exact Mass: 232.146329876 g/mol
• Topological Polar Surface Area (TPSA): 29.60 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 2.89
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

• (4S,4aS,5S)-4a,5-dimethyl-4-((2R)-2-methyloxiran-2-yl)-4,5,6,7-tetrahydronaphthalen-1-one
• (4S,4aS,5S)-4a,5-dimethyl-4-[(2R)-2-methyloxiran-2-yl]-4,5,6,7-tetrahydronaphthalen-1-one
• RefChem:187212
• CHEBI:214112

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.9076	90.76%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.6104	61.04%
OATP2B1 inhibitior	-	0.8598	85.98%
OATP1B1 inhibitior	+	0.9248	92.48%
OATP1B3 inhibitior	+	0.9654	96.54%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	-	0.9087	90.87%
P-glycoprotein inhibitior	-	0.9334	93.34%
P-glycoprotein substrate	-	0.8028	80.28%
CYP3A4 substrate	+	0.5313	53.13%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8778	87.78%
CYP3A4 inhibition	-	0.8607	86.07%
CYP2C9 inhibition	-	0.7082	70.82%
CYP2C19 inhibition	-	0.5499	54.99%
CYP2D6 inhibition	-	0.8925	89.25%
CYP1A2 inhibition	+	0.6716	67.16%
CYP2C8 inhibition	-	0.8276	82.76%
CYP inhibitory promiscuity	-	0.5726	57.26%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.4676	46.76%
Eye corrosion	-	0.9800	98.00%
Eye irritation	-	0.9745	97.45%
Skin irritation	-	0.6083	60.83%
Skin corrosion	-	0.9483	94.83%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4362	43.62%
Micronuclear	-	0.7100	71.00%
Hepatotoxicity	+	0.5875	58.75%
skin sensitisation	-	0.5741	57.41%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.6444	64.44%
Mitochondrial toxicity	-	0.6000	60.00%
Nephrotoxicity	+	0.8342	83.42%
Acute Oral Toxicity (c)	III	0.6330	63.30%
Estrogen receptor binding	-	0.5233	52.33%
Androgen receptor binding	-	0.6167	61.67%
Thyroid receptor binding	+	0.5482	54.82%
Glucocorticoid receptor binding	-	0.6802	68.02%
Aromatase binding	-	0.6271	62.71%
PPAR gamma	-	0.7387	73.87%
Honey bee toxicity	-	0.8744	87.44%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	+	0.9561	95.61%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	92.76%	96.77%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.72%	91.11%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	90.44%	93.40%
CHEMBL2581	P07339	Cathepsin D	89.56%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.94%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.89%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.55%	97.09%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	86.83%	94.80%
CHEMBL1871	P10275	Androgen Receptor	86.55%	96.43%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.41%	95.56%
CHEMBL4072	P07858	Cathepsin B	85.84%	93.67%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.30%	92.94%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.53%	93.04%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.32%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.36%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139588469
• LOTUS: LTS0123565
• wikiData: Q105162592