Antroquinonol Q

Details

• Internal ID: f9ba11b0-d829-414e-8971-4bdea3388a19
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: [(1R,5R,6R)-6-[(9S)-9,12-dihydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-2,3-dimethoxy-5-methyl-4-oxocyclohex-2-en-1-yl] acetate
• InChI: InChI=1S/C26H40O7/c1-16(9-8-10-17(2)13-21(29)14-18(3)15-27)11-12-22-19(4)23(30)25(31-6)26(32-7)24(22)33-20(5)28/h10-11,14,19,21-22,24,27,29H,8-9,12-13,15H2,1-7H3/t19-,21+,22-,24-/m1/s1
• InChI Key: MQJJTTDUYLCOJW-NQRVTCLYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₄₀O₇
• Molecular Weight: 464.60 g/mol
• Exact Mass: 464.27740361 g/mol
• Topological Polar Surface Area (TPSA): 102.00 Ų
• XlogP: 4.00
• Atomic LogP (AlogP): 4.01
• H-Bond Acceptor: 7
• H-Bond Donor: 2
• Rotatable Bonds: 12

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9306	93.06%
Caco-2	-	0.5991	59.91%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.8905	89.05%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8697	86.97%
OATP1B3 inhibitior	+	0.9205	92.05%
MATE1 inhibitior	-	0.7400	74.00%
OCT2 inhibitior	-	0.5135	51.35%
BSEP inhibitior	+	0.9380	93.80%
P-glycoprotein inhibitior	+	0.7633	76.33%
P-glycoprotein substrate	-	0.5111	51.11%
CYP3A4 substrate	+	0.6448	64.48%
CYP2C9 substrate	-	0.6063	60.63%
CYP2D6 substrate	-	0.8938	89.38%
CYP3A4 inhibition	-	0.5421	54.21%
CYP2C9 inhibition	-	0.8835	88.35%
CYP2C19 inhibition	-	0.8068	80.68%
CYP2D6 inhibition	-	0.8449	84.49%
CYP1A2 inhibition	-	0.7181	71.81%
CYP2C8 inhibition	-	0.6877	68.77%
CYP inhibitory promiscuity	-	0.9656	96.56%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8428	84.28%
Carcinogenicity (trinary)	Non-required	0.7613	76.13%
Eye corrosion	-	0.9910	99.10%
Eye irritation	-	0.9352	93.52%
Skin irritation	-	0.6969	69.69%
Skin corrosion	-	0.9836	98.36%
Ames mutagenesis	+	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8249	82.49%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	-	0.5125	51.25%
skin sensitisation	-	0.8753	87.53%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.6000	60.00%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	-	0.6147	61.47%
Acute Oral Toxicity (c)	III	0.4961	49.61%
Estrogen receptor binding	+	0.6381	63.81%
Androgen receptor binding	+	0.5708	57.08%
Thyroid receptor binding	-	0.5168	51.68%
Glucocorticoid receptor binding	+	0.6119	61.19%
Aromatase binding	-	0.6338	63.38%
PPAR gamma	+	0.5822	58.22%
Honey bee toxicity	-	0.7566	75.66%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6600	66.00%
Fish aquatic toxicity	+	0.9431	94.31%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.39%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.11%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.86%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.61%	85.14%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.32%	99.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.89%	96.95%
CHEMBL340	P08684	Cytochrome P450 3A4	86.60%	91.19%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	86.11%	97.21%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.64%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	82.72%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.56%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.63%	94.45%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	81.52%	82.69%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.53%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139589778
• LOTUS: LTS0218362
• wikiData: Q105170049