Solafuranone

Details

• Internal ID: 76f5f6c7-38ef-445f-9adc-d581ea452729
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Xylenes > m-Xylenes
• IUPAC Name: (4R)-4-[(2,6-dimethylphenyl)methyl]-5,5-dimethyloxolan-2-one
• SMILES (Canonical): CC1=C(C(=CC=C1)C)CC2CC(=O)OC2(C)C
• SMILES (Isomeric): CC1=C(C(=CC=C1)C)C[C@@H]2CC(=O)OC2(C)C
• InChI: InChI=1S/C15H20O2/c1-10-6-5-7-11(2)13(10)8-12-9-14(16)17-15(12,3)4/h5-7,12H,8-9H2,1-4H3/t12-/m1/s1
• InChI Key: QKYZHMPSCAJJNT-GFCCVEGCSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₂
• Molecular Weight: 232.32 g/mol
• Exact Mass: 232.146329876 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 3.40
• Atomic LogP (AlogP): 3.19
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

• (4R)-4-[(2,6-dimethylphenyl)methyl]-5,5-dimethyloxolan-2-one

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9961	99.61%
Caco-2	+	0.9485	94.85%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	+	0.7571	75.71%
Subcellular localzation	Mitochondria	0.7841	78.41%
OATP2B1 inhibitior	-	0.8589	85.89%
OATP1B1 inhibitior	+	0.9062	90.62%
OATP1B3 inhibitior	+	0.9509	95.09%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.6014	60.14%
P-glycoprotein inhibitior	-	0.9225	92.25%
P-glycoprotein substrate	-	0.8792	87.92%
CYP3A4 substrate	-	0.5066	50.66%
CYP2C9 substrate	+	0.6131	61.31%
CYP2D6 substrate	-	0.8342	83.42%
CYP3A4 inhibition	-	0.8229	82.29%
CYP2C9 inhibition	-	0.8239	82.39%
CYP2C19 inhibition	-	0.5598	55.98%
CYP2D6 inhibition	-	0.9266	92.66%
CYP1A2 inhibition	-	0.6331	63.31%
CYP2C8 inhibition	-	0.7606	76.06%
CYP inhibitory promiscuity	-	0.6458	64.58%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7700	77.00%
Carcinogenicity (trinary)	Non-required	0.5829	58.29%
Eye corrosion	-	0.8994	89.94%
Eye irritation	+	0.6099	60.99%
Skin irritation	+	0.5106	51.06%
Skin corrosion	-	0.8786	87.86%
Ames mutagenesis	-	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6731	67.31%
Micronuclear	-	0.7800	78.00%
Hepatotoxicity	+	0.5802	58.02%
skin sensitisation	+	0.8356	83.56%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	-	0.7000	70.00%
Mitochondrial toxicity	-	0.8500	85.00%
Nephrotoxicity	+	0.6559	65.59%
Acute Oral Toxicity (c)	III	0.5707	57.07%
Estrogen receptor binding	-	0.6456	64.56%
Androgen receptor binding	-	0.7259	72.59%
Thyroid receptor binding	-	0.6802	68.02%
Glucocorticoid receptor binding	-	0.5275	52.75%
Aromatase binding	-	0.5266	52.66%
PPAR gamma	-	0.5893	58.93%
Honey bee toxicity	-	0.9250	92.50%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	+	0.9050	90.50%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.83%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.79%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.11%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	89.05%	94.73%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.53%	97.09%
CHEMBL4040	P28482	MAP kinase ERK2	88.48%	83.82%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.85%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.32%	96.09%
CHEMBL2996	Q05655	Protein kinase C delta	81.57%	97.79%
CHEMBL5805	Q9NR97	Toll-like receptor 8	80.86%	96.25%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.02%	99.23%

Plants that contains it

• Solanum lasiocarpum

Cross-Links

• PubChem: 11107208
• NPASS: NPC121208
• LOTUS: LTS0192859
• wikiData: Q105223424