3-[2-(2,5,5,8a-Tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)ethyl]furan

Details

• Internal ID: f069dffc-320f-4a53-be57-c9da6310230f
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids
• IUPAC Name: 3-[2-(2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)ethyl]furan
• InChI: InChI=1S/C20H30O/c1-15-6-9-18-19(2,3)11-5-12-20(18,4)17(15)8-7-16-10-13-21-14-16/h6,10,13-14,17-18H,5,7-9,11-12H2,1-4H3
• InChI Key: SJFMLYYNCCGYGR-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₀O
• Molecular Weight: 286.50 g/mol
• Exact Mass: 286.229665576 g/mol
• Topological Polar Surface Area (TPSA): 13.10 Ų
• XlogP: 6.10
• Atomic LogP (AlogP): 6.01
• H-Bond Acceptor: 1
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9957	99.57%
Caco-2	+	0.8801	88.01%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Plasma membrane	0.3367	33.67%
OATP2B1 inhibitior	-	0.8587	85.87%
OATP1B1 inhibitior	+	0.7189	71.89%
OATP1B3 inhibitior	+	0.8972	89.72%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	+	0.6050	60.50%
P-glycoprotein inhibitior	-	0.5906	59.06%
P-glycoprotein substrate	-	0.7885	78.85%
CYP3A4 substrate	+	0.6140	61.40%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.6610	66.10%
CYP3A4 inhibition	-	0.6837	68.37%
CYP2C9 inhibition	-	0.6863	68.63%
CYP2C19 inhibition	+	0.6664	66.64%
CYP2D6 inhibition	-	0.8838	88.38%
CYP1A2 inhibition	-	0.5161	51.61%
CYP2C8 inhibition	+	0.6411	64.11%
CYP inhibitory promiscuity	+	0.8398	83.98%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8200	82.00%
Carcinogenicity (trinary)	Non-required	0.4966	49.66%
Eye corrosion	-	0.9769	97.69%
Eye irritation	-	0.9473	94.73%
Skin irritation	-	0.7091	70.91%
Skin corrosion	-	0.9517	95.17%
Ames mutagenesis	-	0.7470	74.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.9001	90.01%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	-	0.5176	51.76%
skin sensitisation	+	0.6859	68.59%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	-	0.5333	53.33%
Mitochondrial toxicity	-	0.5500	55.00%
Nephrotoxicity	-	0.7368	73.68%
Acute Oral Toxicity (c)	III	0.6863	68.63%
Estrogen receptor binding	+	0.6834	68.34%
Androgen receptor binding	+	0.5411	54.11%
Thyroid receptor binding	+	0.6950	69.50%
Glucocorticoid receptor binding	+	0.6167	61.67%
Aromatase binding	+	0.5205	52.05%
PPAR gamma	+	0.5236	52.36%
Honey bee toxicity	-	0.9105	91.05%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.5000	50.00%
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
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.51%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.61%	91.11%
CHEMBL2581	P07339	Cathepsin D	92.74%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.64%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.25%	97.09%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	87.05%	94.80%
CHEMBL221	P23219	Cyclooxygenase-1	85.78%	90.17%
CHEMBL3401	O75469	Pregnane X receptor	84.14%	94.73%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.40%	95.89%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.35%	96.09%
CHEMBL5805	Q9NR97	Toll-like receptor 8	83.02%	96.25%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.22%	86.33%
CHEMBL6007	O75762	Transient receptor potential cation channel subfamily A member 1	82.18%	92.17%

Plants that contains it

• Acrisione denticulata

Cross-Links

• PubChem: 13894483
• LOTUS: LTS0265830
• wikiData: Q105254265