Ueejdiuocucvhn-pwsuyjocsa-

Details

• Internal ID: 80f85741-a277-403a-8f60-f3cabce4aedf
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (4R)-4-[(3R)-3-hydroxybutyl]-3,5,5-trimethylcyclohex-2-en-1-one
• SMILES (Canonical): CC1=CC(=O)CC(C1CCC(C)O)(C)C
• SMILES (Isomeric): CC1=CC(=O)CC([C@H]1CC[C@@H](C)O)(C)C
• InChI: InChI=1S/C13H22O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h7,10,12,14H,5-6,8H2,1-4H3/t10-,12+/m1/s1
• InChI Key: UEEJDIUOCUCVHN-PWSUYJOCSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₂₂O₂
• Molecular Weight: 210.31 g/mol
• Exact Mass: 210.161979940 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 2.71
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

• InChI=1/C13H22O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h7,10,12,14H,5-6,8H2,1-4H3/t10-,12+/m1/s1

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.7378	73.78%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	+	0.6857	68.57%
Subcellular localzation	Mitochondria	0.7955	79.55%
OATP2B1 inhibitior	-	0.8530	85.30%
OATP1B1 inhibitior	+	0.9219	92.19%
OATP1B3 inhibitior	+	0.9578	95.78%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	-	0.7648	76.48%
P-glycoprotein inhibitior	-	0.9704	97.04%
P-glycoprotein substrate	-	0.7690	76.90%
CYP3A4 substrate	+	0.5096	50.96%
CYP2C9 substrate	-	0.7636	76.36%
CYP2D6 substrate	-	0.8687	86.87%
CYP3A4 inhibition	-	0.7994	79.94%
CYP2C9 inhibition	-	0.9116	91.16%
CYP2C19 inhibition	-	0.9252	92.52%
CYP2D6 inhibition	-	0.9356	93.56%
CYP1A2 inhibition	-	0.9064	90.64%
CYP2C8 inhibition	-	0.9767	97.67%
CYP inhibitory promiscuity	-	0.9055	90.55%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8728	87.28%
Carcinogenicity (trinary)	Non-required	0.6241	62.41%
Eye corrosion	-	0.9752	97.52%
Eye irritation	-	0.6024	60.24%
Skin irritation	+	0.6250	62.50%
Skin corrosion	-	0.9844	98.44%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6384	63.84%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	+	0.5052	50.52%
skin sensitisation	+	0.8608	86.08%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.5444	54.44%
Mitochondrial toxicity	-	0.6750	67.50%
Nephrotoxicity	-	0.6395	63.95%
Acute Oral Toxicity (c)	III	0.8136	81.36%
Estrogen receptor binding	-	0.9330	93.30%
Androgen receptor binding	-	0.8152	81.52%
Thyroid receptor binding	-	0.7091	70.91%
Glucocorticoid receptor binding	-	0.6249	62.49%
Aromatase binding	-	0.9016	90.16%
PPAR gamma	-	0.8819	88.19%
Honey bee toxicity	-	0.9425	94.25%
Biodegradation	-	0.5000	50.00%
Crustacea aquatic toxicity	-	0.8200	82.00%
Fish aquatic toxicity	+	0.9675	96.75%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.39%	97.25%
CHEMBL2581	P07339	Cathepsin D	96.08%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.99%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.31%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.52%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.32%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.60%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.92%	97.09%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	83.44%	96.47%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.79%	100.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.25%	90.71%

Plants that contains it

• Camellia sinensis
• Casearia sylvestris
• Cestrum parqui
• Chenopodium album
• Helianthus annuus
• Laurus nobilis
• Nicotiana tabacum
• Taxus mairei
• Vitis vinifera

Cross-Links

• PubChem: 14135400
• LOTUS: LTS0232551
• wikiData: Q104375562