1-[2-(furan-3-yl)ethyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalene-1,6-diol

Details

• Internal ID: 092cf97c-86ef-4dbc-916e-4feb0ab5a35d
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids
• IUPAC Name: 1-[2-(furan-3-yl)ethyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalene-1,6-diol
• InChI: InChI=1S/C20H32O3/c1-14-5-6-16-18(2,3)17(21)8-10-19(16,4)20(14,22)11-7-15-9-12-23-13-15/h9,12-14,16-17,21-22H,5-8,10-11H2,1-4H3
• InChI Key: NWVJHHNURGENGL-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₂O₃
• Molecular Weight: 320.50 g/mol
• Exact Mass: 320.23514488 g/mol
• Topological Polar Surface Area (TPSA): 53.60 Ų
• XlogP: 4.20
• Atomic LogP (AlogP): 4.18
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9956	99.56%
Caco-2	+	0.8208	82.08%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.6532	65.32%
OATP2B1 inhibitior	-	0.8594	85.94%
OATP1B1 inhibitior	+	0.7064	70.64%
OATP1B3 inhibitior	+	0.9445	94.45%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.6617	66.17%
P-glycoprotein inhibitior	-	0.7902	79.02%
P-glycoprotein substrate	-	0.6532	65.32%
CYP3A4 substrate	+	0.6011	60.11%
CYP2C9 substrate	+	0.5779	57.79%
CYP2D6 substrate	-	0.6584	65.84%
CYP3A4 inhibition	+	0.5232	52.32%
CYP2C9 inhibition	-	0.8419	84.19%
CYP2C19 inhibition	-	0.7667	76.67%
CYP2D6 inhibition	-	0.9355	93.55%
CYP1A2 inhibition	-	0.7971	79.71%
CYP2C8 inhibition	+	0.5416	54.16%
CYP inhibitory promiscuity	-	0.6603	66.03%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Non-required	0.6022	60.22%
Eye corrosion	-	0.9929	99.29%
Eye irritation	-	0.9560	95.60%
Skin irritation	-	0.6322	63.22%
Skin corrosion	-	0.9321	93.21%
Ames mutagenesis	-	0.7940	79.40%
Human Ether-a-go-go-Related Gene inhibition	+	0.6612	66.12%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	-	0.5676	56.76%
skin sensitisation	-	0.7447	74.47%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.8625	86.25%
Nephrotoxicity	-	0.8846	88.46%
Acute Oral Toxicity (c)	III	0.6215	62.15%
Estrogen receptor binding	+	0.8336	83.36%
Androgen receptor binding	+	0.5806	58.06%
Thyroid receptor binding	+	0.7007	70.07%
Glucocorticoid receptor binding	+	0.7836	78.36%
Aromatase binding	+	0.7082	70.82%
PPAR gamma	-	0.5344	53.44%
Honey bee toxicity	-	0.8869	88.69%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5800	58.00%
Fish aquatic toxicity	+	0.9787	97.87%

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	95.49%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.05%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.16%	91.11%
CHEMBL2996	Q05655	Protein kinase C delta	91.45%	97.79%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.02%	97.09%
CHEMBL2581	P07339	Cathepsin D	89.46%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.93%	95.89%
CHEMBL221	P23219	Cyclooxygenase-1	84.79%	90.17%
CHEMBL226	P30542	Adenosine A1 receptor	84.68%	95.93%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.97%	86.33%
CHEMBL1944	P08473	Neprilysin	82.83%	92.63%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.66%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.59%	100.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.33%	93.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.14%	100.00%

Plants that contains it

• Rydingia integrifolia

Cross-Links

• PubChem: 85435597
• LOTUS: LTS0028657
• wikiData: Q105186831