2-[3,7-Dimethyl-8-(4-methylfuran-2-yl)octa-2,6-dienyl]-5-methylcyclohexa-2,5-diene-1,4-dione

Details

• Internal ID: 81feeb45-d866-44dd-94b0-6916023e29a9
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Quinone and hydroquinone lipids > Prenylquinones
• IUPAC Name: 2-[3,7-dimethyl-8-(4-methylfuran-2-yl)octa-2,6-dienyl]-5-methylcyclohexa-2,5-diene-1,4-dione
• SMILES (Canonical): CC1=CC(=O)C(=CC1=O)CC=C(C)CCC=C(C)CC2=CC(=CO2)C
• SMILES (Isomeric): CC1=CC(=O)C(=CC1=O)CC=C(C)CCC=C(C)CC2=CC(=CO2)C
• InChI: InChI=1S/C22H26O3/c1-15(8-9-19-13-21(23)18(4)12-22(19)24)6-5-7-16(2)10-20-11-17(3)14-25-20/h7-8,11-14H,5-6,9-10H2,1-4H3
• InChI Key: UZMJOLAEXGRYDX-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₂₆O₃
• Molecular Weight: 338.40 g/mol
• Exact Mass: 338.18819469 g/mol
• Topological Polar Surface Area (TPSA): 47.30 Ų
• XlogP: 5.20
• Atomic LogP (AlogP): 5.22
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9960	99.60%
Caco-2	+	0.7381	73.81%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.7430	74.30%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8807	88.07%
OATP1B3 inhibitior	+	0.9495	94.95%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	+	0.5250	52.50%
BSEP inhibitior	+	0.8876	88.76%
P-glycoprotein inhibitior	+	0.7428	74.28%
P-glycoprotein substrate	-	0.8442	84.42%
CYP3A4 substrate	+	0.5452	54.52%
CYP2C9 substrate	-	0.5929	59.29%
CYP2D6 substrate	-	0.8551	85.51%
CYP3A4 inhibition	-	0.5998	59.98%
CYP2C9 inhibition	-	0.7677	76.77%
CYP2C19 inhibition	-	0.5906	59.06%
CYP2D6 inhibition	-	0.8878	88.78%
CYP1A2 inhibition	+	0.6068	60.68%
CYP2C8 inhibition	-	0.7931	79.31%
CYP inhibitory promiscuity	-	0.5379	53.79%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.6013	60.13%
Eye corrosion	-	0.9746	97.46%
Eye irritation	-	0.8575	85.75%
Skin irritation	-	0.5254	52.54%
Skin corrosion	-	0.9380	93.80%
Ames mutagenesis	-	0.5770	57.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.9316	93.16%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	+	0.5158	51.58%
skin sensitisation	-	0.5456	54.56%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.5059	50.59%
Mitochondrial toxicity	-	0.6500	65.00%
Nephrotoxicity	-	0.6152	61.52%
Acute Oral Toxicity (c)	III	0.5742	57.42%
Estrogen receptor binding	+	0.6143	61.43%
Androgen receptor binding	+	0.5709	57.09%
Thyroid receptor binding	-	0.5313	53.13%
Glucocorticoid receptor binding	+	0.6568	65.68%
Aromatase binding	+	0.6320	63.20%
PPAR gamma	+	0.6712	67.12%
Honey bee toxicity	-	0.8421	84.21%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.9913	99.13%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.95%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.21%	85.14%
CHEMBL3401	O75469	Pregnane X receptor	94.59%	94.73%
CHEMBL2581	P07339	Cathepsin D	94.02%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.88%	95.56%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	87.22%	92.08%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.73%	99.17%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.21%	90.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.61%	86.33%
CHEMBL2039	P27338	Monoamine oxidase B	80.79%	92.51%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 71440638
• LOTUS: LTS0025984
• wikiData: Q105282316