Eremopetasinorol

Details

• Internal ID: ea5648f3-865f-42e4-a55e-887c2ec5a721
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Cyclic alcohols and derivatives
• IUPAC Name: 1-(5-hydroxy-3a,4-dimethyl-1,4,5,6,7,7a-hexahydroinden-2-yl)ethanone
• InChI: InChI=1S/C13H20O2/c1-8-12(15)5-4-11-6-10(9(2)14)7-13(8,11)3/h7-8,11-12,15H,4-6H2,1-3H3
• InChI Key: GBUDXEBRIWMUIF-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₂₀O₂
• Molecular Weight: 208.30 g/mol
• Exact Mass: 208.146329876 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 2.00
• Atomic LogP (AlogP): 2.32
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

• CHEBI:168343
• 1-(5-hydroxy-3a,4-dimethyl-1,4,5,6,7,7a-hexahydroinden-2-yl)ethanone

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.8166	81.66%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.6295	62.95%
OATP2B1 inhibitior	-	0.8506	85.06%
OATP1B1 inhibitior	+	0.9241	92.41%
OATP1B3 inhibitior	+	0.9671	96.71%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	-	0.8687	86.87%
P-glycoprotein inhibitior	-	0.9410	94.10%
P-glycoprotein substrate	-	0.7923	79.23%
CYP3A4 substrate	+	0.5207	52.07%
CYP2C9 substrate	-	0.7696	76.96%
CYP2D6 substrate	-	0.8443	84.43%
CYP3A4 inhibition	-	0.7576	75.76%
CYP2C9 inhibition	-	0.9413	94.13%
CYP2C19 inhibition	-	0.9156	91.56%
CYP2D6 inhibition	-	0.9454	94.54%
CYP1A2 inhibition	-	0.8420	84.20%
CYP2C8 inhibition	-	0.9357	93.57%
CYP inhibitory promiscuity	-	0.9122	91.22%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.4823	48.23%
Eye corrosion	-	0.9820	98.20%
Eye irritation	-	0.9425	94.25%
Skin irritation	+	0.7383	73.83%
Skin corrosion	-	0.9527	95.27%
Ames mutagenesis	-	0.7900	79.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5592	55.92%
Micronuclear	-	0.9300	93.00%
Hepatotoxicity	+	0.6928	69.28%
skin sensitisation	+	0.6885	68.85%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.8667	86.67%
Mitochondrial toxicity	+	0.8000	80.00%
Nephrotoxicity	-	0.6517	65.17%
Acute Oral Toxicity (c)	III	0.7083	70.83%
Estrogen receptor binding	-	0.6880	68.80%
Androgen receptor binding	-	0.5851	58.51%
Thyroid receptor binding	-	0.6785	67.85%
Glucocorticoid receptor binding	-	0.7727	77.27%
Aromatase binding	-	0.7934	79.34%
PPAR gamma	-	0.7990	79.90%
Honey bee toxicity	-	0.9291	92.91%
Biodegradation	+	0.5500	55.00%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.8495	84.95%

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	96.48%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.96%	91.11%
CHEMBL2581	P07339	Cathepsin D	86.41%	98.95%
CHEMBL340	P08684	Cytochrome P450 3A4	86.32%	91.19%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.51%	92.94%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.94%	100.00%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	81.46%	85.30%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.66%	97.09%

Plants that contains it

• Ligularia muliensis
• Petasites japonicus

Cross-Links

• PubChem: 131750892
• LOTUS: LTS0166392
• wikiData: Q105006089