Russulanobiline C

Details

• Internal ID: 6bc860b8-dc37-4873-b072-3282a13542a4
• Taxonomy: Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides
• IUPAC Name: (5R,5aR)-3-hydroxy-5,7,7-trimethyl-5,5a,6,8-tetrahydro-3H-azuleno[6,7-c]furan-1,4-dione
• InChI: InChI=1S/C15H18O4/c1-7-10-6-15(2,3)5-8(10)4-9-11(12(7)16)14(18)19-13(9)17/h4,7,10,14,18H,5-6H2,1-3H3/t7-,10-,14?/m1/s1
• InChI Key: NSHDJZUTLGURRX-BPEZKWPPSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₈O₄
• Molecular Weight: 262.30 g/mol
• Exact Mass: 262.12050905 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 1.60
• Atomic LogP (AlogP): 1.74
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9895	98.95%
Caco-2	+	0.7221	72.21%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.6190	61.90%
OATP2B1 inhibitior	-	0.8573	85.73%
OATP1B1 inhibitior	+	0.8934	89.34%
OATP1B3 inhibitior	+	0.9239	92.39%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.9582	95.82%
P-glycoprotein inhibitior	-	0.9233	92.33%
P-glycoprotein substrate	-	0.8817	88.17%
CYP3A4 substrate	+	0.5441	54.41%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8883	88.83%
CYP3A4 inhibition	-	0.8183	81.83%
CYP2C9 inhibition	-	0.7884	78.84%
CYP2C19 inhibition	-	0.9017	90.17%
CYP2D6 inhibition	-	0.9550	95.50%
CYP1A2 inhibition	+	0.5148	51.48%
CYP2C8 inhibition	-	0.9453	94.53%
CYP inhibitory promiscuity	-	0.9284	92.84%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.4389	43.89%
Eye corrosion	-	0.9677	96.77%
Eye irritation	-	0.7399	73.99%
Skin irritation	+	0.5099	50.99%
Skin corrosion	-	0.8768	87.68%
Ames mutagenesis	-	0.5000	50.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5658	56.58%
Micronuclear	-	0.7000	70.00%
Hepatotoxicity	+	0.5336	53.36%
skin sensitisation	-	0.6494	64.94%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.5333	53.33%
Mitochondrial toxicity	+	0.8625	86.25%
Nephrotoxicity	+	0.5779	57.79%
Acute Oral Toxicity (c)	III	0.4159	41.59%
Estrogen receptor binding	-	0.6125	61.25%
Androgen receptor binding	-	0.4864	48.64%
Thyroid receptor binding	+	0.5383	53.83%
Glucocorticoid receptor binding	+	0.5841	58.41%
Aromatase binding	-	0.8240	82.40%
PPAR gamma	-	0.5347	53.47%
Honey bee toxicity	-	0.9305	93.05%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	+	0.9930	99.30%

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	95.55%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.43%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.43%	85.14%
CHEMBL2581	P07339	Cathepsin D	90.96%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.45%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.62%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.71%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.40%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.98%	94.45%
CHEMBL226	P30542	Adenosine A1 receptor	80.99%	95.93%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.40%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.36%	99.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139586011
• LOTUS: LTS0029890
• wikiData: Q77496905