4-[2-(Furan-3-yl)ethyl]-3,4,8,8a-tetramethyl-1,2,3,4a,5,6-hexahydronaphthalen-1-ol

Details

• Internal ID: 0e8c25eb-6873-4374-aa16-4d5c3a044f02
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids
• IUPAC Name: 4-[2-(furan-3-yl)ethyl]-3,4,8,8a-tetramethyl-1,2,3,4a,5,6-hexahydronaphthalen-1-ol
• InChI: InChI=1S/C20H30O2/c1-14-6-5-7-17-19(3,10-8-16-9-11-22-13-16)15(2)12-18(21)20(14,17)4/h6,9,11,13,15,17-18,21H,5,7-8,10,12H2,1-4H3
• InChI Key: PLEOFMLHVUEEMZ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₀O₂
• Molecular Weight: 302.50 g/mol
• Exact Mass: 302.224580195 g/mol
• Topological Polar Surface Area (TPSA): 33.40 Ų
• XlogP: 5.00
• Atomic LogP (AlogP): 4.98
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9972	99.72%
Caco-2	+	0.8583	85.83%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Mitochondria	0.3910	39.10%
OATP2B1 inhibitior	-	0.8631	86.31%
OATP1B1 inhibitior	+	0.7616	76.16%
OATP1B3 inhibitior	+	0.9582	95.82%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	-	0.4631	46.31%
P-glycoprotein inhibitior	-	0.7627	76.27%
P-glycoprotein substrate	-	0.5519	55.19%
CYP3A4 substrate	+	0.6242	62.42%
CYP2C9 substrate	-	0.6320	63.20%
CYP2D6 substrate	+	0.3588	35.88%
CYP3A4 inhibition	+	0.7153	71.53%
CYP2C9 inhibition	-	0.8562	85.62%
CYP2C19 inhibition	+	0.5299	52.99%
CYP2D6 inhibition	-	0.9077	90.77%
CYP1A2 inhibition	-	0.5262	52.62%
CYP2C8 inhibition	+	0.5567	55.67%
CYP inhibitory promiscuity	+	0.5672	56.72%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.4721	47.21%
Eye corrosion	-	0.9939	99.39%
Eye irritation	-	0.9571	95.71%
Skin irritation	-	0.5142	51.42%
Skin corrosion	-	0.9400	94.00%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7947	79.47%
Micronuclear	-	0.8900	89.00%
Hepatotoxicity	+	0.5426	54.26%
skin sensitisation	-	0.6516	65.16%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.9125	91.25%
Nephrotoxicity	-	0.7708	77.08%
Acute Oral Toxicity (c)	III	0.7194	71.94%
Estrogen receptor binding	+	0.7057	70.57%
Androgen receptor binding	+	0.6482	64.82%
Thyroid receptor binding	+	0.6979	69.79%
Glucocorticoid receptor binding	-	0.4804	48.04%
Aromatase binding	+	0.6885	68.85%
PPAR gamma	-	0.5292	52.92%
Honey bee toxicity	-	0.8803	88.03%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5068	50.68%
Fish aquatic toxicity	+	0.9828	98.28%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3137262	O60341	LSD1/CoREST complex	94.30%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.14%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.83%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.79%	96.09%
CHEMBL2581	P07339	Cathepsin D	90.14%	98.95%
CHEMBL2996	Q05655	Protein kinase C delta	83.82%	97.79%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.57%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.83%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.55%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.55%	95.89%

Plants that contains it

• Croton jacobinensis

Cross-Links

• PubChem: 162975620
• LOTUS: LTS0019213
• wikiData: Q105210857