Tricholomenyn A

Details

• Internal ID: 2d5032d5-4f76-4ba4-8a63-eb58faaef761
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones
• IUPAC Name: [(1S,2R,6S)-4-(7-methyl-3-methylideneoct-6-en-1-ynyl)-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate
• InChI: InChI=1S/C18H20O4/c1-11(2)6-5-7-12(3)8-9-14-10-15(21-13(4)19)17-18(22-17)16(14)20/h6,10,15,17-18H,3,5,7H2,1-2,4H3/t15-,17+,18-/m1/s1
• InChI Key: UDBAGMPPKFTSPW-BPQIPLTHSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₀O₄
• Molecular Weight: 300.30 g/mol
• Exact Mass: 300.13615911 g/mol
• Topological Polar Surface Area (TPSA): 55.90 Ų
• XlogP: 3.50
• Atomic LogP (AlogP): 2.50
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

• [(1S,2R,6S)-4-(7-methyl-3-methylideneoct-6-en-1-ynyl)-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9580	95.80%
Caco-2	+	0.6146	61.46%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.6212	62.12%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8218	82.18%
OATP1B3 inhibitior	+	0.9388	93.88%
MATE1 inhibitior	-	0.6600	66.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.5352	53.52%
P-glycoprotein inhibitior	-	0.5615	56.15%
P-glycoprotein substrate	-	0.8642	86.42%
CYP3A4 substrate	+	0.5904	59.04%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8838	88.38%
CYP3A4 inhibition	-	0.6401	64.01%
CYP2C9 inhibition	-	0.7347	73.47%
CYP2C19 inhibition	-	0.5502	55.02%
CYP2D6 inhibition	-	0.8924	89.24%
CYP1A2 inhibition	-	0.6819	68.19%
CYP2C8 inhibition	-	0.7348	73.48%
CYP inhibitory promiscuity	-	0.7857	78.57%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7943	79.43%
Carcinogenicity (trinary)	Non-required	0.6468	64.68%
Eye corrosion	-	0.9578	95.78%
Eye irritation	-	0.8368	83.68%
Skin irritation	-	0.6189	61.89%
Skin corrosion	-	0.9202	92.02%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5367	53.67%
Micronuclear	-	0.6400	64.00%
Hepatotoxicity	-	0.5181	51.81%
skin sensitisation	-	0.6225	62.25%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.5444	54.44%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	+	0.6954	69.54%
Acute Oral Toxicity (c)	III	0.5830	58.30%
Estrogen receptor binding	-	0.5819	58.19%
Androgen receptor binding	-	0.5639	56.39%
Thyroid receptor binding	-	0.5142	51.42%
Glucocorticoid receptor binding	-	0.5771	57.71%
Aromatase binding	-	0.6494	64.94%
PPAR gamma	-	0.6189	61.89%
Honey bee toxicity	-	0.7301	73.01%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.6800	68.00%
Fish aquatic toxicity	+	0.9865	98.65%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.96%	91.11%
CHEMBL2581	P07339	Cathepsin D	93.82%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	93.70%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.00%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	89.63%	83.82%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.82%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.71%	99.17%
CHEMBL221	P23219	Cyclooxygenase-1	84.77%	90.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.21%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.27%	95.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10357441
• LOTUS: LTS0204584
• wikiData: Q75062412