Tsugicoline G

Details

• Internal ID: 568cc211-e165-4aa1-a398-bdbb393672b7
• Taxonomy: Organoheterocyclic compounds > Furans > Furoic acid and derivatives > Furoic acids
• IUPAC Name: (4aS,6R)-6-(hydroxymethyl)-6,8-dimethyl-4,4a,5,7-tetrahydrocyclopenta[f][2]benzofuran-1-carboxylic acid
• SMILES (Canonical): CC1=C2CC(CC2CC3=COC(=C13)C(=O)O)(C)CO
• SMILES (Isomeric): CC1=C2C[C@](C[C@H]2CC3=COC(=C13)C(=O)O)(C)CO
• InChI: InChI=1S/C15H18O4/c1-8-11-5-15(2,7-16)4-9(11)3-10-6-19-13(12(8)10)14(17)18/h6,9,16H,3-5,7H2,1-2H3,(H,17,18)/t9-,15-/m1/s1
• InChI Key: ZVCJKFXJAHTJFE-RFAUZJTJSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₈O₄
• Molecular Weight: 262.30 g/mol
• Exact Mass: 262.12050905 g/mol
• Topological Polar Surface Area (TPSA): 70.70 Ų
• XlogP: 1.50
• Atomic LogP (AlogP): 2.72
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9925	99.25%
Caco-2	+	0.6487	64.87%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7123	71.23%
OATP2B1 inhibitior	-	0.8520	85.20%
OATP1B1 inhibitior	+	0.8917	89.17%
OATP1B3 inhibitior	+	0.9301	93.01%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.8432	84.32%
P-glycoprotein inhibitior	-	0.9387	93.87%
P-glycoprotein substrate	-	0.7856	78.56%
CYP3A4 substrate	+	0.5485	54.85%
CYP2C9 substrate	-	0.8108	81.08%
CYP2D6 substrate	-	0.8758	87.58%
CYP3A4 inhibition	+	0.5000	50.00%
CYP2C9 inhibition	-	0.6504	65.04%
CYP2C19 inhibition	-	0.7181	71.81%
CYP2D6 inhibition	-	0.8761	87.61%
CYP1A2 inhibition	+	0.5563	55.63%
CYP2C8 inhibition	-	0.7253	72.53%
CYP inhibitory promiscuity	-	0.5429	54.29%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.8100	81.00%
Carcinogenicity (trinary)	Non-required	0.6131	61.31%
Eye corrosion	-	0.9837	98.37%
Eye irritation	-	0.6171	61.71%
Skin irritation	-	0.7643	76.43%
Skin corrosion	-	0.9556	95.56%
Ames mutagenesis	-	0.6477	64.77%
Human Ether-a-go-go-Related Gene inhibition	-	0.5157	51.57%
Micronuclear	-	0.7800	78.00%
Hepatotoxicity	-	0.5875	58.75%
skin sensitisation	-	0.7058	70.58%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.6000	60.00%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	+	0.5641	56.41%
Acute Oral Toxicity (c)	III	0.5888	58.88%
Estrogen receptor binding	-	0.5109	51.09%
Androgen receptor binding	+	0.6282	62.82%
Thyroid receptor binding	-	0.5796	57.96%
Glucocorticoid receptor binding	+	0.8002	80.02%
Aromatase binding	-	0.5000	50.00%
PPAR gamma	+	0.8030	80.30%
Honey bee toxicity	-	0.9158	91.58%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.7000	70.00%
Fish aquatic toxicity	+	0.9959	99.59%

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	96.68%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.20%	91.11%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	92.74%	96.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.44%	94.45%
CHEMBL2581	P07339	Cathepsin D	85.80%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.35%	95.56%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.06%	93.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.52%	99.23%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.52%	99.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.40%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.24%	97.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10706598
• LOTUS: LTS0096753
• wikiData: Q77518756