Russulanorol-beta

Details

• Internal ID: 31569116-d713-4deb-bd23-7e50cf9606f9
• Taxonomy: Organoheterocyclic compounds > Furofurans
• IUPAC Name: (1S,2S,6R,7S,9S,10R,11R)-1,4,4-trimethyl-8,13-dioxatetracyclo[8.2.1.02,6.07,11]tridecane-9,10-diol
• InChI: InChI=1S/C14H22O4/c1-12(2)4-7-8(5-12)13(3)6-9-10(7)17-11(15)14(9,16)18-13/h7-11,15-16H,4-6H2,1-3H3/t7-,8+,9-,10+,11+,13+,14-/m1/s1
• InChI Key: WPUSLCWXCTWURJ-PQZGULJRSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₂O₄
• Molecular Weight: 254.32 g/mol
• Exact Mass: 254.15180918 g/mol
• Topological Polar Surface Area (TPSA): 58.90 Ų
• XlogP: 1.20
• Atomic LogP (AlogP): 1.25
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

• (1S,2S,6R,7S,9S,10R,11R)-1,4,4-trimethyl-8,13-dioxatetracyclo[8.2.1.02,6.07,11]tridecane-9,10-diol
• Russulanorol-b
• Russulanorol-I2
• (1S,2S,6R,7S,9S,10R,11R)-1,4,4-trimethyl-8,13-dioxatetracyclo(8.2.1.02,6.07,11)tridecane-9,10-diol
• RefChem:180351
• Rubetaulanorol-beta
• CHEBI:206949

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9091	90.91%
Caco-2	-	0.5575	55.75%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.6095	60.95%
OATP2B1 inhibitior	-	0.8514	85.14%
OATP1B1 inhibitior	+	0.9402	94.02%
OATP1B3 inhibitior	+	0.9093	90.93%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9689	96.89%
P-glycoprotein inhibitior	-	0.9404	94.04%
P-glycoprotein substrate	-	0.9137	91.37%
CYP3A4 substrate	+	0.5609	56.09%
CYP2C9 substrate	-	0.6141	61.41%
CYP2D6 substrate	-	0.7913	79.13%
CYP3A4 inhibition	-	0.8845	88.45%
CYP2C9 inhibition	-	0.8736	87.36%
CYP2C19 inhibition	-	0.8065	80.65%
CYP2D6 inhibition	-	0.9578	95.78%
CYP1A2 inhibition	-	0.7671	76.71%
CYP2C8 inhibition	-	0.8335	83.35%
CYP inhibitory promiscuity	-	0.9680	96.80%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.5660	56.60%
Eye corrosion	-	0.9866	98.66%
Eye irritation	-	0.8997	89.97%
Skin irritation	-	0.6515	65.15%
Skin corrosion	-	0.8976	89.76%
Ames mutagenesis	+	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6435	64.35%
Micronuclear	-	0.7800	78.00%
Hepatotoxicity	-	0.6875	68.75%
skin sensitisation	-	0.8138	81.38%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.5667	56.67%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	+	0.6223	62.23%
Acute Oral Toxicity (c)	III	0.4444	44.44%
Estrogen receptor binding	-	0.5555	55.55%
Androgen receptor binding	-	0.5107	51.07%
Thyroid receptor binding	+	0.5930	59.30%
Glucocorticoid receptor binding	-	0.5515	55.15%
Aromatase binding	-	0.5529	55.29%
PPAR gamma	-	0.5912	59.12%
Honey bee toxicity	-	0.8575	85.75%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.9638	96.38%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.61%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.92%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.68%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	88.83%	90.17%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	87.39%	95.58%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.57%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.75%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.14%	100.00%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	83.31%	89.05%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.95%	97.14%
CHEMBL1871	P10275	Androgen Receptor	81.75%	96.43%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 51694353
• LOTUS: LTS0017777
• wikiData: Q105310201