Russujaponol B

Details

• Internal ID: b21175fc-0fc7-427f-9e26-241dfcbb76ec
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Illudanes and illudins
• IUPAC Name: [(4R,4aS,6R,7aR,7bR)-4a-hydroxy-6-(hydroxymethyl)-3,6,7b-trimethyl-1,2,4,5,7,7a-hexahydrocyclobuta[e]inden-4-yl] acetate
• InChI: InChI=1S/C17H26O4/c1-10-12-5-6-16(12,4)13-7-15(3,9-18)8-17(13,20)14(10)21-11(2)19/h13-14,18,20H,5-9H2,1-4H3/t13-,14-,15-,16+,17+/m1/s1
• InChI Key: XEXDYIBIIXCKRI-MTSZKFMLSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₆O₄
• Molecular Weight: 294.40 g/mol
• Exact Mass: 294.18310931 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 1.10
• Atomic LogP (AlogP): 2.19
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9896	98.96%
Caco-2	+	0.7923	79.23%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.8519	85.19%
OATP2B1 inhibitior	-	0.8553	85.53%
OATP1B1 inhibitior	+	0.8694	86.94%
OATP1B3 inhibitior	+	0.9064	90.64%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.6411	64.11%
BSEP inhibitior	-	0.8634	86.34%
P-glycoprotein inhibitior	-	0.8341	83.41%
P-glycoprotein substrate	-	0.8345	83.45%
CYP3A4 substrate	+	0.6431	64.31%
CYP2C9 substrate	-	0.7922	79.22%
CYP2D6 substrate	-	0.8780	87.80%
CYP3A4 inhibition	-	0.7615	76.15%
CYP2C9 inhibition	-	0.8260	82.60%
CYP2C19 inhibition	-	0.9173	91.73%
CYP2D6 inhibition	-	0.9277	92.77%
CYP1A2 inhibition	-	0.8653	86.53%
CYP2C8 inhibition	-	0.6592	65.92%
CYP inhibitory promiscuity	-	0.8844	88.44%
UGT catelyzed	+	1.0000	100.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6637	66.37%
Eye corrosion	-	0.9924	99.24%
Eye irritation	-	0.5792	57.92%
Skin irritation	+	0.6018	60.18%
Skin corrosion	-	0.9629	96.29%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5596	55.96%
Micronuclear	-	0.8500	85.00%
Hepatotoxicity	-	0.6148	61.48%
skin sensitisation	-	0.9035	90.35%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.8375	83.75%
Nephrotoxicity	+	0.6077	60.77%
Acute Oral Toxicity (c)	III	0.5396	53.96%
Estrogen receptor binding	+	0.6303	63.03%
Androgen receptor binding	+	0.6386	63.86%
Thyroid receptor binding	+	0.5641	56.41%
Glucocorticoid receptor binding	+	0.5752	57.52%
Aromatase binding	-	0.5407	54.07%
PPAR gamma	+	0.5976	59.76%
Honey bee toxicity	-	0.8179	81.79%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.9768	97.68%

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	97.06%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.05%	91.11%
CHEMBL2581	P07339	Cathepsin D	89.97%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.09%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.98%	94.45%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	87.25%	96.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.43%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	84.07%	91.19%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.41%	95.50%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.44%	93.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.15%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.93%	95.56%
CHEMBL5028	O14672	ADAM10	80.08%	97.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 16086516
• LOTUS: LTS0141853
• wikiData: Q105326818