[8-[2-(Furan-3-yl)ethyl]-4,7,8-trimethyl-1,2,5,6,7,8a-hexahydronaphthalen-4a-yl]methanol

Details

• Internal ID: 5c1022d5-6b96-4c52-a268-97712d75bd1a
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids
• IUPAC Name: [8-[2-(furan-3-yl)ethyl]-4,7,8-trimethyl-1,2,5,6,7,8a-hexahydronaphthalen-4a-yl]methanol
• SMILES (Canonical): CC1CCC2(C(C1(C)CCC3=COC=C3)CCC=C2C)CO
• SMILES (Isomeric): CC1CCC2(C(C1(C)CCC3=COC=C3)CCC=C2C)CO
• InChI: InChI=1S/C20H30O2/c1-15-7-11-20(14-21)16(2)5-4-6-18(20)19(15,3)10-8-17-9-12-22-13-17/h5,9,12-13,15,18,21H,4,6-8,10-11,14H2,1-3H3
• InChI Key: LHDOFIYEALRHPZ-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: 4.90
• Atomic LogP (AlogP): 4.98
• 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	+	0.9955	99.55%
Caco-2	+	0.8685	86.85%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Lysosomes	0.3969	39.69%
OATP2B1 inhibitior	-	0.8579	85.79%
OATP1B1 inhibitior	+	0.7459	74.59%
OATP1B3 inhibitior	+	0.8895	88.95%
MATE1 inhibitior	-	0.8812	88.12%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	+	0.5547	55.47%
P-glycoprotein inhibitior	-	0.7780	77.80%
P-glycoprotein substrate	-	0.7512	75.12%
CYP3A4 substrate	+	0.6303	63.03%
CYP2C9 substrate	-	0.8046	80.46%
CYP2D6 substrate	-	0.7001	70.01%
CYP3A4 inhibition	+	0.7129	71.29%
CYP2C9 inhibition	-	0.5110	51.10%
CYP2C19 inhibition	+	0.6453	64.53%
CYP2D6 inhibition	-	0.8408	84.08%
CYP1A2 inhibition	-	0.5573	55.73%
CYP2C8 inhibition	+	0.6141	61.41%
CYP inhibitory promiscuity	+	0.6978	69.78%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Non-required	0.5541	55.41%
Eye corrosion	-	0.9844	98.44%
Eye irritation	-	0.9069	90.69%
Skin irritation	-	0.7725	77.25%
Skin corrosion	-	0.9633	96.33%
Ames mutagenesis	-	0.7411	74.11%
Human Ether-a-go-go-Related Gene inhibition	+	0.8020	80.20%
Micronuclear	-	0.8900	89.00%
Hepatotoxicity	-	0.5699	56.99%
skin sensitisation	-	0.6789	67.89%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.5469	54.69%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	-	0.6880	68.80%
Acute Oral Toxicity (c)	III	0.6635	66.35%
Estrogen receptor binding	+	0.7219	72.19%
Androgen receptor binding	+	0.6556	65.56%
Thyroid receptor binding	+	0.6611	66.11%
Glucocorticoid receptor binding	+	0.6208	62.08%
Aromatase binding	+	0.5826	58.26%
PPAR gamma	+	0.5595	55.95%
Honey bee toxicity	-	0.9046	90.46%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5568	55.68%
Fish aquatic toxicity	+	0.9954	99.54%

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	96.85%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.78%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.62%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.40%	96.09%
CHEMBL2581	P07339	Cathepsin D	88.11%	98.95%
CHEMBL2996	Q05655	Protein kinase C delta	85.96%	97.79%
CHEMBL4040	P28482	MAP kinase ERK2	84.58%	83.82%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.19%	95.89%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	83.58%	94.80%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.50%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.72%	100.00%

Plants that contains it

• Solidago gigantea

Cross-Links

• PubChem: 72961580
• LOTUS: LTS0128754
• wikiData: Q105151701