Tricholomenyn C

Details

• Internal ID: 41c0fddc-6a80-4f42-a5a5-8760fa0a58e2
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives
• IUPAC Name: (E)-8-[(3R,4S,5R)-3-acetyloxy-5-[(E)-8-[(1S,5R,6S)-5-acetyloxy-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-2-methyl-6-methylideneoct-2-en-7-ynoyl]oxy-4-hydroxy-6-oxocyclohexen-1-yl]-2-methyl-6-methylideneoct-2-en-7-ynoic acid
• InChI: InChI=1S/C36H36O12/c1-19(9-7-11-21(3)35(42)43)13-15-25-17-27(45-23(5)37)31(41)33(29(25)39)48-36(44)22(4)12-8-10-20(2)14-16-26-18-28(46-24(6)38)32-34(47-32)30(26)40/h11-12,17-18,27-28,31-34,41H,1-2,7-10H2,3-6H3,(H,42,43)/b21-11+,22-12+/t27-,28-,31+,32+,33+,34-/m1/s1
• InChI Key: POKOIFMGBJIGFA-JLJLJGAPSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₃₆O₁₂
• Molecular Weight: 660.70 g/mol
• Exact Mass: 660.22067658 g/mol
• Topological Polar Surface Area (TPSA): 183.00 Ų
• XlogP: 4.10
• Atomic LogP (AlogP): 2.56
• H-Bond Acceptor: 11
• H-Bond Donor: 2
• Rotatable Bonds: 11

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8300	83.00%
Caco-2	-	0.8613	86.13%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.6424	64.24%
OATP2B1 inhibitior	+	0.5765	57.65%
OATP1B1 inhibitior	+	0.8070	80.70%
OATP1B3 inhibitior	+	0.9204	92.04%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.8349	83.49%
P-glycoprotein inhibitior	+	0.7970	79.70%
P-glycoprotein substrate	-	0.6528	65.28%
CYP3A4 substrate	+	0.6504	65.04%
CYP2C9 substrate	-	0.8041	80.41%
CYP2D6 substrate	-	0.8829	88.29%
CYP3A4 inhibition	-	0.5417	54.17%
CYP2C9 inhibition	-	0.7204	72.04%
CYP2C19 inhibition	-	0.6350	63.50%
CYP2D6 inhibition	-	0.8632	86.32%
CYP1A2 inhibition	-	0.7335	73.35%
CYP2C8 inhibition	+	0.5410	54.10%
CYP inhibitory promiscuity	-	0.7086	70.86%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8943	89.43%
Carcinogenicity (trinary)	Non-required	0.5912	59.12%
Eye corrosion	-	0.9785	97.85%
Eye irritation	-	0.9080	90.80%
Skin irritation	-	0.6302	63.02%
Skin corrosion	-	0.9148	91.48%
Ames mutagenesis	+	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7088	70.88%
Micronuclear	-	0.5500	55.00%
Hepatotoxicity	-	0.5347	53.47%
skin sensitisation	-	0.7394	73.94%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	+	0.5100	51.00%
Acute Oral Toxicity (c)	III	0.4840	48.40%
Estrogen receptor binding	+	0.8093	80.93%
Androgen receptor binding	+	0.6825	68.25%
Thyroid receptor binding	+	0.5589	55.89%
Glucocorticoid receptor binding	+	0.7487	74.87%
Aromatase binding	+	0.6498	64.98%
PPAR gamma	+	0.6880	68.80%
Honey bee toxicity	-	0.7133	71.33%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.9877	98.77%

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	97.92%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.23%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	93.97%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.00%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.34%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.42%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.33%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.97%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.40%	99.23%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	85.03%	94.62%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.80%	96.00%
CHEMBL221	P23219	Cyclooxygenase-1	82.68%	90.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 102002495
• LOTUS: LTS0028689
• wikiData: Q77421674