Trichoflectin

Details

• Internal ID: 7dc5690a-9760-47a0-ba61-2eb9d074e4c3
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones
• IUPAC Name: (6aS)-9-acetyl-6a-methyl-3-[(E)-prop-1-enyl]furo[2,3-h]isochromene-6,8-dione
• InChI: InChI=1S/C17H14O5/c1-4-5-11-6-10-7-13(19)17(3)15(12(10)8-21-11)14(9(2)18)16(20)22-17/h4-8H,1-3H3/b5-4+/t17-/m1/s1
• InChI Key: QBKJTHVGHONHOD-LAQIPUCWSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₄O₅
• Molecular Weight: 298.29 g/mol
• Exact Mass: 298.08412354 g/mol
• Topological Polar Surface Area (TPSA): 69.70 Ų
• XlogP: 0.90
• Atomic LogP (AlogP): 2.07
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

• 203257-87-8
• (6aS)-9-acetyl-6a-methyl-3-[(E)-prop-1-enyl]furo[2,3-h]isochromene-6,8-dione
• CHEMBL476920
• SCHEMBL18270615

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9894	98.94%
Caco-2	+	0.8281	82.81%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.7340	73.40%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8192	81.92%
OATP1B3 inhibitior	+	0.9468	94.68%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.5984	59.84%
P-glycoprotein inhibitior	-	0.6449	64.49%
P-glycoprotein substrate	-	0.6929	69.29%
CYP3A4 substrate	+	0.5891	58.91%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.9007	90.07%
CYP3A4 inhibition	-	0.5642	56.42%
CYP2C9 inhibition	-	0.9071	90.71%
CYP2C19 inhibition	-	0.8775	87.75%
CYP2D6 inhibition	-	0.9418	94.18%
CYP1A2 inhibition	-	0.7447	74.47%
CYP2C8 inhibition	-	0.6912	69.12%
CYP inhibitory promiscuity	-	0.6232	62.32%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Danger	0.5557	55.57%
Eye corrosion	-	0.9605	96.05%
Eye irritation	-	0.6701	67.01%
Skin irritation	+	0.4907	49.07%
Skin corrosion	-	0.8881	88.81%
Ames mutagenesis	+	0.6646	66.46%
Human Ether-a-go-go-Related Gene inhibition	-	0.4107	41.07%
Micronuclear	+	0.6300	63.00%
Hepatotoxicity	+	0.5750	57.50%
skin sensitisation	-	0.6986	69.86%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	+	0.6683	66.83%
Acute Oral Toxicity (c)	III	0.4866	48.66%
Estrogen receptor binding	+	0.8738	87.38%
Androgen receptor binding	+	0.6720	67.20%
Thyroid receptor binding	-	0.5082	50.82%
Glucocorticoid receptor binding	-	0.5409	54.09%
Aromatase binding	+	0.6185	61.85%
PPAR gamma	+	0.5364	53.64%
Honey bee toxicity	-	0.8376	83.76%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.9399	93.99%

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	97.73%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.93%	86.33%
CHEMBL2581	P07339	Cathepsin D	87.51%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	87.25%	94.73%
CHEMBL2039	P27338	Monoamine oxidase B	86.96%	92.51%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.11%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.54%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.19%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.03%	99.23%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.21%	96.09%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	80.08%	81.11%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 6442235
• LOTUS: LTS0020298
• wikiData: Q77505084