2-(3,7-Dimethylocta-2,6-dienyl)-6-methylcyclohexa-2,5-diene-1,4-dione

Details

• Internal ID: 35c2f8da-35f7-49c4-98a0-71a647631fbe
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Quinone and hydroquinone lipids > Prenylquinones
• IUPAC Name: 2-(3,7-dimethylocta-2,6-dienyl)-6-methylcyclohexa-2,5-diene-1,4-dione
• SMILES (Canonical): CC1=CC(=O)C=C(C1=O)CC=C(C)CCC=C(C)C
• SMILES (Isomeric): CC1=CC(=O)C=C(C1=O)CC=C(C)CCC=C(C)C
• InChI: InChI=1S/C17H22O2/c1-12(2)6-5-7-13(3)8-9-15-11-16(18)10-14(4)17(15)19/h6,8,10-11H,5,7,9H2,1-4H3
• InChI Key: VDDALGSXMJYSIM-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₂O₂
• Molecular Weight: 258.35 g/mol
• Exact Mass: 258.161979940 g/mol
• Topological Polar Surface Area (TPSA): 34.10 Ų
• XlogP: 4.20
• Atomic LogP (AlogP): 4.09
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9964	99.64%
Caco-2	+	0.9371	93.71%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.7497	74.97%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9147	91.47%
OATP1B3 inhibitior	+	0.8997	89.97%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	+	0.7771	77.71%
P-glycoprotein inhibitior	-	0.9160	91.60%
P-glycoprotein substrate	-	0.9284	92.84%
CYP3A4 substrate	-	0.5541	55.41%
CYP2C9 substrate	-	0.7707	77.07%
CYP2D6 substrate	-	0.8627	86.27%
CYP3A4 inhibition	-	0.9101	91.01%
CYP2C9 inhibition	-	0.6945	69.45%
CYP2C19 inhibition	-	0.6987	69.87%
CYP2D6 inhibition	-	0.8932	89.32%
CYP1A2 inhibition	-	0.5676	56.76%
CYP2C8 inhibition	-	0.9585	95.85%
CYP inhibitory promiscuity	-	0.7179	71.79%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7900	79.00%
Carcinogenicity (trinary)	Non-required	0.6061	60.61%
Eye corrosion	-	0.8994	89.94%
Eye irritation	-	0.5996	59.96%
Skin irritation	+	0.5993	59.93%
Skin corrosion	-	0.9621	96.21%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6904	69.04%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	-	0.5198	51.98%
skin sensitisation	+	0.8567	85.67%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	-	0.6053	60.53%
Mitochondrial toxicity	-	0.8125	81.25%
Nephrotoxicity	+	0.4830	48.30%
Acute Oral Toxicity (c)	III	0.5759	57.59%
Estrogen receptor binding	-	0.6015	60.15%
Androgen receptor binding	-	0.5209	52.09%
Thyroid receptor binding	-	0.6691	66.91%
Glucocorticoid receptor binding	+	0.6974	69.74%
Aromatase binding	-	0.6478	64.78%
PPAR gamma	+	0.7500	75.00%
Honey bee toxicity	-	0.8816	88.16%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.9929	99.29%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3401	O75469	Pregnane X receptor	92.63%	94.73%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	90.22%	92.08%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.09%	95.56%
CHEMBL2581	P07339	Cathepsin D	89.73%	98.95%

Plants that contains it

• Atractylodes lancea

Cross-Links

• PubChem: 54385769
• LOTUS: LTS0142177
• wikiData: Q105284088