3-[2-(7-hydroxy-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl)ethyl]-2H-furan-5-one

Details

• Internal ID: 1f8ef41a-6199-4611-a3e0-9eaa8a4a2c56
• Taxonomy: Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides
• IUPAC Name: 3-[2-(7-hydroxy-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl)ethyl]-2H-furan-5-one
• InChI: InChI=1S/C19H28O3/c1-13-4-7-18(2)8-6-15(20)11-16(18)19(13,3)9-5-14-10-17(21)22-12-14/h6,8,10,13,15-16,20H,4-5,7,9,11-12H2,1-3H3
• InChI Key: FRLNOAAKSKQULA-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₈O₃
• Molecular Weight: 304.40 g/mol
• Exact Mass: 304.20384475 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 3.90
• Atomic LogP (AlogP): 3.63
• H-Bond Acceptor: 3
• 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	+	0.9970	99.70%
Caco-2	+	0.6993	69.93%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7082	70.82%
OATP2B1 inhibitior	-	0.8681	86.81%
OATP1B1 inhibitior	+	0.8417	84.17%
OATP1B3 inhibitior	+	0.9748	97.48%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	+	0.5500	55.00%
BSEP inhibitior	+	0.5909	59.09%
P-glycoprotein inhibitior	-	0.7094	70.94%
P-glycoprotein substrate	-	0.6607	66.07%
CYP3A4 substrate	+	0.6365	63.65%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.9018	90.18%
CYP3A4 inhibition	-	0.5614	56.14%
CYP2C9 inhibition	-	0.9020	90.20%
CYP2C19 inhibition	-	0.8719	87.19%
CYP2D6 inhibition	-	0.9289	92.89%
CYP1A2 inhibition	-	0.8274	82.74%
CYP2C8 inhibition	-	0.7032	70.32%
CYP inhibitory promiscuity	-	0.8706	87.06%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5714	57.14%
Eye corrosion	-	0.9927	99.27%
Eye irritation	-	0.9494	94.94%
Skin irritation	+	0.5446	54.46%
Skin corrosion	-	0.9472	94.72%
Ames mutagenesis	-	0.5370	53.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.6915	69.15%
Micronuclear	-	0.8400	84.00%
Hepatotoxicity	+	0.5305	53.05%
skin sensitisation	-	0.7671	76.71%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.8000	80.00%
Nephrotoxicity	-	0.6505	65.05%
Acute Oral Toxicity (c)	III	0.6389	63.89%
Estrogen receptor binding	+	0.7857	78.57%
Androgen receptor binding	+	0.5821	58.21%
Thyroid receptor binding	+	0.6636	66.36%
Glucocorticoid receptor binding	+	0.7693	76.93%
Aromatase binding	+	0.5648	56.48%
PPAR gamma	-	0.5000	50.00%
Honey bee toxicity	-	0.8363	83.63%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.9832	98.32%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.67%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.04%	97.25%
CHEMBL226	P30542	Adenosine A1 receptor	93.25%	95.93%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.97%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.63%	95.56%
CHEMBL2581	P07339	Cathepsin D	89.98%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.06%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.94%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.98%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.10%	86.33%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	85.00%	83.57%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.07%	85.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.87%	99.23%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	81.64%	82.69%
CHEMBL218	P21554	Cannabinoid CB1 receptor	81.31%	96.61%

Plants that contains it

• Symphyopappus compressus

Cross-Links

• PubChem: 162906413
• LOTUS: LTS0048801
• wikiData: Q105000249