Russulanobiline B

Details

• Internal ID: cfddbf44-0492-4122-84e4-9f4630a43751
• Taxonomy: Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides
• IUPAC Name: (4R,5R,5aR)-4-hydroxy-5,7,7-trimethyl-3,4,5,5a,6,8-hexahydroazuleno[5,6-c]furan-1-one
• SMILES (Canonical): CC1C2CC(CC2=CC3=C(C1O)COC3=O)(C)C
• SMILES (Isomeric): C[C@@H]1[C@H]2CC(CC2=CC3=C([C@@H]1O)COC3=O)(C)C
• InChI: InChI=1S/C15H20O3/c1-8-11-6-15(2,3)5-9(11)4-10-12(13(8)16)7-18-14(10)17/h4,8,11,13,16H,5-7H2,1-3H3/t8-,11-,13-/m1/s1
• InChI Key: JODSFOCIMNCOQW-XTWCZFFVSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₃
• Molecular Weight: 248.32 g/mol
• Exact Mass: 248.14124450 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 2.21
• H-Bond Acceptor: 3
• 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	+	0.9941	99.41%
Caco-2	+	0.8090	80.90%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.6925	69.25%
OATP2B1 inhibitior	-	0.8563	85.63%
OATP1B1 inhibitior	+	0.9039	90.39%
OATP1B3 inhibitior	+	0.9570	95.70%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.7243	72.43%
P-glycoprotein inhibitior	-	0.9165	91.65%
P-glycoprotein substrate	-	0.7922	79.22%
CYP3A4 substrate	+	0.5524	55.24%
CYP2C9 substrate	-	0.7907	79.07%
CYP2D6 substrate	-	0.8724	87.24%
CYP3A4 inhibition	-	0.8290	82.90%
CYP2C9 inhibition	-	0.6554	65.54%
CYP2C19 inhibition	-	0.7313	73.13%
CYP2D6 inhibition	-	0.9299	92.99%
CYP1A2 inhibition	+	0.5637	56.37%
CYP2C8 inhibition	-	0.9079	90.79%
CYP inhibitory promiscuity	-	0.8033	80.33%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.5011	50.11%
Eye corrosion	-	0.9717	97.17%
Eye irritation	-	0.8485	84.85%
Skin irritation	-	0.5930	59.30%
Skin corrosion	-	0.9141	91.41%
Ames mutagenesis	+	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4783	47.83%
Micronuclear	-	0.7900	79.00%
Hepatotoxicity	+	0.5573	55.73%
skin sensitisation	-	0.6974	69.74%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.6444	64.44%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	+	0.5373	53.73%
Acute Oral Toxicity (c)	III	0.5036	50.36%
Estrogen receptor binding	-	0.5930	59.30%
Androgen receptor binding	-	0.6187	61.87%
Thyroid receptor binding	+	0.5950	59.50%
Glucocorticoid receptor binding	-	0.4660	46.60%
Aromatase binding	-	0.8065	80.65%
PPAR gamma	-	0.5684	56.84%
Honey bee toxicity	-	0.8761	87.61%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.9886	98.86%

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	96.07%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.49%	96.09%
CHEMBL2581	P07339	Cathepsin D	94.51%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.23%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.15%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.75%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	89.42%	95.93%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.38%	100.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.05%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.36%	89.00%
CHEMBL4208	P20618	Proteasome component C5	82.57%	90.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.67%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.20%	94.45%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139586053
• LOTUS: LTS0210116
• wikiData: Q77497826