Trichocyalide A

Details

• Internal ID: 758046d1-91b2-4ace-829c-49db197f7c5b
• Taxonomy: Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides
• IUPAC Name: 3-hexa-2,4-dienyl-4-(hydroxymethyl)-2H-furan-5-one
• InChI: InChI=1S/C11H14O3/c1-2-3-4-5-6-9-8-14-11(13)10(9)7-12/h2-5,12H,6-8H2,1H3
• InChI Key: LAMBAYZUKHNVHC-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₄O₃
• Molecular Weight: 194.23 g/mol
• Exact Mass: 194.094294304 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 1.40
• Atomic LogP (AlogP): 1.35
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9719	97.19%
Caco-2	+	0.8978	89.78%
Blood Brain Barrier	+	0.6178	61.78%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7007	70.07%
OATP2B1 inhibitior	-	0.8572	85.72%
OATP1B1 inhibitior	+	0.9032	90.32%
OATP1B3 inhibitior	+	0.9638	96.38%
MATE1 inhibitior	-	0.8012	80.12%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.6114	61.14%
P-glycoprotein inhibitior	-	0.9908	99.08%
P-glycoprotein substrate	-	0.9338	93.38%
CYP3A4 substrate	-	0.6105	61.05%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8754	87.54%
CYP3A4 inhibition	-	0.9494	94.94%
CYP2C9 inhibition	-	0.8378	83.78%
CYP2C19 inhibition	-	0.7542	75.42%
CYP2D6 inhibition	-	0.9375	93.75%
CYP1A2 inhibition	-	0.7671	76.71%
CYP2C8 inhibition	-	0.9709	97.09%
CYP inhibitory promiscuity	-	0.8027	80.27%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8528	85.28%
Carcinogenicity (trinary)	Non-required	0.5644	56.44%
Eye corrosion	-	0.7640	76.40%
Eye irritation	+	0.8479	84.79%
Skin irritation	-	0.5599	55.99%
Skin corrosion	-	0.8341	83.41%
Ames mutagenesis	+	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4117	41.17%
Micronuclear	-	0.7700	77.00%
Hepatotoxicity	+	0.6125	61.25%
skin sensitisation	-	0.8218	82.18%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	-	0.6444	64.44%
Mitochondrial toxicity	-	0.7000	70.00%
Nephrotoxicity	+	0.7074	70.74%
Acute Oral Toxicity (c)	III	0.7193	71.93%
Estrogen receptor binding	-	0.9325	93.25%
Androgen receptor binding	+	0.5672	56.72%
Thyroid receptor binding	-	0.7859	78.59%
Glucocorticoid receptor binding	-	0.5977	59.77%
Aromatase binding	-	0.5860	58.60%
PPAR gamma	-	0.4935	49.35%
Honey bee toxicity	-	0.9676	96.76%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.7000	70.00%
Fish aquatic toxicity	+	0.9128	91.28%

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	91.18%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.13%	95.56%
CHEMBL2581	P07339	Cathepsin D	90.99%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	88.98%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.59%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.47%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 78093700
• LOTUS: LTS0171497
• wikiData: Q75064628