Tsugicoline L

Details

• Internal ID: 0bccdf6b-f07d-4ea3-b281-1d49f7592e9b
• Taxonomy: Organoheterocyclic compounds > Isocoumarans > Isobenzofuranones > Phthalides
• IUPAC Name: (6R)-6-(hydroxymethyl)-6,8-dimethyl-5,7-dihydro-3H-cyclopenta[f][2]benzofuran-1-one
• InChI: InChI=1S/C14H16O3/c1-8-11-5-14(2,7-15)4-9(11)3-10-6-17-13(16)12(8)10/h3,15H,4-7H2,1-2H3/t14-/m1/s1
• InChI Key: LAPUYXOLQMNPAY-CQSZACIVSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₆O₃
• Molecular Weight: 232.27 g/mol
• Exact Mass: 232.109944368 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 2.00
• Atomic LogP (AlogP): 1.76
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9948	99.48%
Caco-2	+	0.8882	88.82%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.5584	55.84%
OATP2B1 inhibitior	-	0.8553	85.53%
OATP1B1 inhibitior	+	0.9277	92.77%
OATP1B3 inhibitior	+	0.9347	93.47%
MATE1 inhibitior	-	0.7812	78.12%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.5569	55.69%
P-glycoprotein inhibitior	-	0.9534	95.34%
P-glycoprotein substrate	-	0.8747	87.47%
CYP3A4 substrate	+	0.5166	51.66%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8430	84.30%
CYP3A4 inhibition	-	0.7701	77.01%
CYP2C9 inhibition	-	0.7389	73.89%
CYP2C19 inhibition	-	0.6676	66.76%
CYP2D6 inhibition	-	0.9167	91.67%
CYP1A2 inhibition	-	0.6976	69.76%
CYP2C8 inhibition	-	0.8969	89.69%
CYP inhibitory promiscuity	-	0.9414	94.14%
UGT catelyzed	-	0.8000	80.00%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Non-required	0.6518	65.18%
Eye corrosion	-	0.9625	96.25%
Eye irritation	+	0.9601	96.01%
Skin irritation	-	0.8472	84.72%
Skin corrosion	-	0.9624	96.24%
Ames mutagenesis	+	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7372	73.72%
Micronuclear	-	0.8100	81.00%
Hepatotoxicity	+	0.7082	70.82%
skin sensitisation	-	0.7614	76.14%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	-	0.5333	53.33%
Mitochondrial toxicity	+	0.5125	51.25%
Nephrotoxicity	+	0.6231	62.31%
Acute Oral Toxicity (c)	III	0.7198	71.98%
Estrogen receptor binding	+	0.5378	53.78%
Androgen receptor binding	+	0.6149	61.49%
Thyroid receptor binding	-	0.6675	66.75%
Glucocorticoid receptor binding	-	0.5000	50.00%
Aromatase binding	-	0.6832	68.32%
PPAR gamma	+	0.5638	56.38%
Honey bee toxicity	-	0.9505	95.05%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.7100	71.00%
Fish aquatic toxicity	+	0.9886	98.86%

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	97.13%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.10%	95.56%
CHEMBL2581	P07339	Cathepsin D	92.64%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.33%	86.33%
CHEMBL1951	P21397	Monoamine oxidase A	88.96%	91.49%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.20%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.87%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	83.46%	94.73%
CHEMBL4208	P20618	Proteasome component C5	83.07%	90.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.71%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.16%	85.14%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.81%	100.00%
CHEMBL2039	P27338	Monoamine oxidase B	80.62%	92.51%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10014158
• LOTUS: LTS0166533
• wikiData: Q105148841