Tsugicoline F

Details

• Internal ID: f59e5ec1-864c-4ac0-91b8-006a569f2536
• Taxonomy: Organoheterocyclic compounds > Furans > Furoic acid and derivatives > Furoic acids
• IUPAC Name: (4aS)-6,6,8-trimethyl-4,4a,5,7-tetrahydrocyclopenta[f][2]benzofuran-1-carboxylic acid
• InChI: InChI=1S/C15H18O3/c1-8-11-6-15(2,3)5-9(11)4-10-7-18-13(12(8)10)14(16)17/h7,9H,4-6H2,1-3H3,(H,16,17)/t9-/m1/s1
• InChI Key: PTPNJDWWPAJMFA-SECBINFHSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₈O₃
• Molecular Weight: 246.30 g/mol
• Exact Mass: 246.125594432 g/mol
• Topological Polar Surface Area (TPSA): 50.40 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 3.74
• H-Bond Acceptor: 2
• 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	+	0.9964	99.64%
Caco-2	+	0.8365	83.65%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.5277	52.77%
OATP2B1 inhibitior	-	0.8536	85.36%
OATP1B1 inhibitior	+	0.9014	90.14%
OATP1B3 inhibitior	+	0.9298	92.98%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.8382	83.82%
P-glycoprotein inhibitior	-	0.8977	89.77%
P-glycoprotein substrate	-	0.8304	83.04%
CYP3A4 substrate	+	0.5201	52.01%
CYP2C9 substrate	-	0.8121	81.21%
CYP2D6 substrate	-	0.8813	88.13%
CYP3A4 inhibition	-	0.7090	70.90%
CYP2C9 inhibition	-	0.5593	55.93%
CYP2C19 inhibition	-	0.5275	52.75%
CYP2D6 inhibition	-	0.8571	85.71%
CYP1A2 inhibition	+	0.5949	59.49%
CYP2C8 inhibition	-	0.8043	80.43%
CYP inhibitory promiscuity	-	0.6020	60.20%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7719	77.19%
Carcinogenicity (trinary)	Non-required	0.5648	56.48%
Eye corrosion	-	0.9812	98.12%
Eye irritation	-	0.5499	54.99%
Skin irritation	-	0.6401	64.01%
Skin corrosion	-	0.9583	95.83%
Ames mutagenesis	-	0.5854	58.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.5204	52.04%
Micronuclear	-	0.7700	77.00%
Hepatotoxicity	-	0.6250	62.50%
skin sensitisation	+	0.4818	48.18%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.5333	53.33%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	+	0.5140	51.40%
Acute Oral Toxicity (c)	III	0.6412	64.12%
Estrogen receptor binding	-	0.6096	60.96%
Androgen receptor binding	+	0.5887	58.87%
Thyroid receptor binding	-	0.5367	53.67%
Glucocorticoid receptor binding	+	0.6486	64.86%
Aromatase binding	-	0.6099	60.99%
PPAR gamma	+	0.7803	78.03%
Honey bee toxicity	-	0.9311	93.11%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6900	69.00%
Fish aquatic toxicity	+	1.0000	100.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.05%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.04%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.26%	94.45%
CHEMBL2581	P07339	Cathepsin D	87.68%	98.95%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.72%	96.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.72%	95.56%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	84.54%	96.38%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.19%	89.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.18%	93.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.94%	99.23%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	81.23%	97.21%
CHEMBL221	P23219	Cyclooxygenase-1	80.83%	90.17%

Plants that contains it

• Strychnos matopensis

Cross-Links

• PubChem: 10514564
• LOTUS: LTS0178295
• wikiData: Q105155649