Mochiquinone

Details

• Internal ID: e5334394-57ef-419c-a56e-1c9e21ee9991
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 5-hydroxy-4-(hydroxymethyl)-3-methyl-6-[(2R)-6-methylhept-5-en-2-yl]cyclohexa-3,5-diene-1,2-dione
• InChI: InChI=1S/C16H22O4/c1-9(2)6-5-7-10(3)13-15(19)12(8-17)11(4)14(18)16(13)20/h6,10,17,19H,5,7-8H2,1-4H3/t10-/m1/s1
• InChI Key: ZUWXDDYTHMYYDD-SNVBAGLBSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₂O₄
• Molecular Weight: 278.34 g/mol
• Exact Mass: 278.15180918 g/mol
• Topological Polar Surface Area (TPSA): 74.60 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 2.64
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 5

Synonyms

• 5-hydroxy-4-(hydroxymethyl)-3-methyl-6-[(2R)-6-methylhept-5-en-2-yl]cyclohexa-3,5-diene-1,2-dione

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9247	92.47%
Caco-2	+	0.8841	88.41%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.7830	78.30%
OATP2B1 inhibitior	-	0.8582	85.82%
OATP1B1 inhibitior	+	0.9050	90.50%
OATP1B3 inhibitior	+	0.9142	91.42%
MATE1 inhibitior	-	0.7200	72.00%
OCT2 inhibitior	-	0.5093	50.93%
BSEP inhibitior	-	0.6025	60.25%
P-glycoprotein inhibitior	-	0.8980	89.80%
P-glycoprotein substrate	-	0.8668	86.68%
CYP3A4 substrate	-	0.5377	53.77%
CYP2C9 substrate	-	0.8032	80.32%
CYP2D6 substrate	-	0.8810	88.10%
CYP3A4 inhibition	-	0.6980	69.80%
CYP2C9 inhibition	-	0.5639	56.39%
CYP2C19 inhibition	-	0.7768	77.68%
CYP2D6 inhibition	-	0.7023	70.23%
CYP1A2 inhibition	-	0.6969	69.69%
CYP2C8 inhibition	-	0.9748	97.48%
CYP inhibitory promiscuity	-	0.8428	84.28%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8550	85.50%
Carcinogenicity (trinary)	Non-required	0.7411	74.11%
Eye corrosion	-	0.9847	98.47%
Eye irritation	-	0.5253	52.53%
Skin irritation	-	0.6682	66.82%
Skin corrosion	-	0.9396	93.96%
Ames mutagenesis	-	0.8100	81.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4340	43.40%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	+	0.5250	52.50%
skin sensitisation	-	0.6619	66.19%
Respiratory toxicity	-	0.6111	61.11%
Reproductive toxicity	+	0.5889	58.89%
Mitochondrial toxicity	-	0.5875	58.75%
Nephrotoxicity	+	0.6278	62.78%
Acute Oral Toxicity (c)	III	0.6684	66.84%
Estrogen receptor binding	-	0.5685	56.85%
Androgen receptor binding	-	0.5367	53.67%
Thyroid receptor binding	-	0.4943	49.43%
Glucocorticoid receptor binding	+	0.6071	60.71%
Aromatase binding	-	0.8320	83.20%
PPAR gamma	+	0.7285	72.85%
Honey bee toxicity	-	0.8912	89.12%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.8000	80.00%
Fish aquatic toxicity	+	0.9412	94.12%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.60%	98.95%
CHEMBL1937	Q92769	Histone deacetylase 2	91.43%	94.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.10%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	89.00%	94.73%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	85.27%	96.90%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.31%	90.71%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.73%	93.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.90%	91.11%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	82.35%	93.10%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.27%	89.00%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	81.57%	97.21%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 21775893
• LOTUS: LTS0257785
• wikiData: Q105384169