1-[2-(Furan-3-yl)ethyl]-5,5,8a-trimethyl-4a,6,7,8-tetrahydronaphthalene-2-carboxylic acid

Details

• Internal ID: 26c76eaf-23b5-481b-bc71-0fc5b65092d8
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids
• IUPAC Name: 1-[2-(furan-3-yl)ethyl]-5,5,8a-trimethyl-4a,6,7,8-tetrahydronaphthalene-2-carboxylic acid
• SMILES (Canonical): CC1(CCCC2(C1C=CC(=C2CCC3=COC=C3)C(=O)O)C)C
• SMILES (Isomeric): CC1(CCCC2(C1C=CC(=C2CCC3=COC=C3)C(=O)O)C)C
• InChI: InChI=1S/C20H26O3/c1-19(2)10-4-11-20(3)16(7-5-14-9-12-23-13-14)15(18(21)22)6-8-17(19)20/h6,8-9,12-13,17H,4-5,7,10-11H2,1-3H3,(H,21,22)
• InChI Key: SQFMZTFXAJGMNA-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₆O₃
• Molecular Weight: 314.40 g/mol
• Exact Mass: 314.18819469 g/mol
• Topological Polar Surface Area (TPSA): 50.40 Ų
• XlogP: 5.00
• Atomic LogP (AlogP): 5.00
• H-Bond Acceptor: 2
• 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	+	0.9939	99.39%
Caco-2	+	0.7135	71.35%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.4529	45.29%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	-	0.3234	32.34%
OATP1B3 inhibitior	+	0.8301	83.01%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	+	0.8151	81.51%
P-glycoprotein inhibitior	-	0.5804	58.04%
P-glycoprotein substrate	-	0.7759	77.59%
CYP3A4 substrate	+	0.5896	58.96%
CYP2C9 substrate	-	0.7977	79.77%
CYP2D6 substrate	-	0.8995	89.95%
CYP3A4 inhibition	+	0.5000	50.00%
CYP2C9 inhibition	-	0.6502	65.02%
CYP2C19 inhibition	+	0.5242	52.42%
CYP2D6 inhibition	-	0.8858	88.58%
CYP1A2 inhibition	-	0.5624	56.24%
CYP2C8 inhibition	+	0.5655	56.55%
CYP inhibitory promiscuity	+	0.5814	58.14%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8400	84.00%
Carcinogenicity (trinary)	Non-required	0.6146	61.46%
Eye corrosion	-	0.9914	99.14%
Eye irritation	-	0.9092	90.92%
Skin irritation	-	0.6245	62.45%
Skin corrosion	-	0.9586	95.86%
Ames mutagenesis	-	0.8000	80.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6467	64.67%
Micronuclear	-	0.8300	83.00%
Hepatotoxicity	-	0.5750	57.50%
skin sensitisation	-	0.5405	54.05%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	-	0.7399	73.99%
Acute Oral Toxicity (c)	III	0.6314	63.14%
Estrogen receptor binding	-	0.5000	50.00%
Androgen receptor binding	-	0.5761	57.61%
Thyroid receptor binding	+	0.5465	54.65%
Glucocorticoid receptor binding	+	0.6655	66.55%
Aromatase binding	+	0.7520	75.20%
PPAR gamma	+	0.7103	71.03%
Honey bee toxicity	-	0.9193	91.93%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6000	60.00%
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
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.75%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.53%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.16%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	94.41%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.36%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.54%	86.33%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	86.77%	93.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.40%	95.56%
CHEMBL2581	P07339	Cathepsin D	85.33%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	80.38%	94.73%

Plants that contains it

• Gymnosperma glutinosum

Cross-Links

• PubChem: 85281872
• LOTUS: LTS0016973
• wikiData: Q105257844