[4-(3,7-Dimethylocta-2,6-dienyl)-2-(3-methylbut-2-enyl)-5-(2-methylpropanoyloxy)-3,6-dioxocyclohexa-1,4-dien-1-yl] 2-methylpropanoate

Details

• Internal ID: 85644e5b-a1d8-4dd1-a8f2-7b23f3783d65
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Quinone and hydroquinone lipids > Prenylquinones
• IUPAC Name: [4-(3,7-dimethylocta-2,6-dienyl)-2-(3-methylbut-2-enyl)-5-(2-methylpropanoyloxy)-3,6-dioxocyclohexa-1,4-dien-1-yl] 2-methylpropanoate
• SMILES (Canonical): CC(C)C(=O)OC1=C(C(=O)C(=C(C1=O)OC(=O)C(C)C)CC=C(C)CCC=C(C)C)CC=C(C)C
• SMILES (Isomeric): CC(C)C(=O)OC1=C(C(=O)C(=C(C1=O)OC(=O)C(C)C)CC=C(C)CCC=C(C)C)CC=C(C)C
• InChI: InChI=1S/C29H40O6/c1-17(2)11-10-12-21(9)14-16-23-24(30)22(15-13-18(3)4)26(34-28(32)19(5)6)25(31)27(23)35-29(33)20(7)8/h11,13-14,19-20H,10,12,15-16H2,1-9H3
• InChI Key: LLCTZEXRKYOVJM-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₄₀O₆
• Molecular Weight: 484.60 g/mol
• Exact Mass: 484.28248899 g/mol
• Topological Polar Surface Area (TPSA): 86.70 Ų
• XlogP: 7.80
• Atomic LogP (AlogP): 6.48
• H-Bond Acceptor: 6
• H-Bond Donor: 0
• Rotatable Bonds: 11

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9873	98.73%
Caco-2	-	0.5203	52.03%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.8615	86.15%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9318	93.18%
OATP1B3 inhibitior	+	0.8979	89.79%
MATE1 inhibitior	-	0.5200	52.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	+	0.9593	95.93%
P-glycoprotein inhibitior	+	0.8973	89.73%
P-glycoprotein substrate	-	0.9171	91.71%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.5994	59.94%
CYP2D6 substrate	-	0.8987	89.87%
CYP3A4 inhibition	-	0.8454	84.54%
CYP2C9 inhibition	-	0.7459	74.59%
CYP2C19 inhibition	-	0.5939	59.39%
CYP2D6 inhibition	-	0.8765	87.65%
CYP1A2 inhibition	-	0.7817	78.17%
CYP2C8 inhibition	-	0.9573	95.73%
CYP inhibitory promiscuity	-	0.8421	84.21%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7594	75.94%
Carcinogenicity (trinary)	Non-required	0.6134	61.34%
Eye corrosion	-	0.9647	96.47%
Eye irritation	-	0.8811	88.11%
Skin irritation	-	0.6347	63.47%
Skin corrosion	-	0.9844	98.44%
Ames mutagenesis	-	0.7164	71.64%
Human Ether-a-go-go-Related Gene inhibition	+	0.7312	73.12%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	+	0.5026	50.26%
skin sensitisation	-	0.6717	67.17%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	-	0.6386	63.86%
Mitochondrial toxicity	-	0.8750	87.50%
Nephrotoxicity	+	0.6541	65.41%
Acute Oral Toxicity (c)	III	0.7270	72.70%
Estrogen receptor binding	+	0.7431	74.31%
Androgen receptor binding	+	0.6841	68.41%
Thyroid receptor binding	+	0.5434	54.34%
Glucocorticoid receptor binding	+	0.7540	75.40%
Aromatase binding	+	0.6084	60.84%
PPAR gamma	+	0.6860	68.60%
Honey bee toxicity	-	0.7805	78.05%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	1.0000	100.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.24%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.23%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	91.55%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.98%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	88.74%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.68%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.58%	94.45%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.83%	96.00%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	82.24%	92.08%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.68%	99.23%

Plants that contains it

• Hypericum erectum

Cross-Links

• PubChem: 78384868
• LOTUS: LTS0234096
• wikiData: Q105153422