Chabrolohydroxybenzoquinone G

Details

• Internal ID: bb51f2aa-7e3b-4e80-8f78-bce7e9d6bd75
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: [(6S,7R,10E,14S,15Z)-16-(2,5-dihydroxy-4-methylphenyl)-6,14-dihydroxy-2,6,10,14-tetramethylhexadeca-2,10,15-trien-7-yl] acetate
• InChI: InChI=1S/C29H44O6/c1-20(2)10-8-16-29(7,34)27(35-23(5)30)13-12-21(3)11-9-15-28(6,33)17-14-24-19-25(31)22(4)18-26(24)32/h10-11,14,17-19,27,31-34H,8-9,12-13,15-16H2,1-7H3/b17-14-,21-11+/t27-,28+,29+/m1/s1
• InChI Key: IWXGRDWGOJXZGA-ZYOATYPXSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₄₄O₆
• Molecular Weight: 488.70 g/mol
• Exact Mass: 488.31378912 g/mol
• Topological Polar Surface Area (TPSA): 107.00 Ų
• XlogP: 6.00
• Atomic LogP (AlogP): 6.11
• H-Bond Acceptor: 6
• H-Bond Donor: 4
• Rotatable Bonds: 13

Synonyms

• CHEMBL465563

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9918	99.18%
Caco-2	-	0.6893	68.93%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.8803	88.03%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8986	89.86%
OATP1B3 inhibitior	+	0.8512	85.12%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	+	0.9836	98.36%
P-glycoprotein inhibitior	+	0.7901	79.01%
P-glycoprotein substrate	-	0.6638	66.38%
CYP3A4 substrate	+	0.6185	61.85%
CYP2C9 substrate	-	0.8129	81.29%
CYP2D6 substrate	-	0.8511	85.11%
CYP3A4 inhibition	-	0.7196	71.96%
CYP2C9 inhibition	+	0.5000	50.00%
CYP2C19 inhibition	+	0.5378	53.78%
CYP2D6 inhibition	-	0.8862	88.62%
CYP1A2 inhibition	+	0.5388	53.88%
CYP2C8 inhibition	-	0.5616	56.16%
CYP inhibitory promiscuity	-	0.7908	79.08%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7686	76.86%
Carcinogenicity (trinary)	Non-required	0.6750	67.50%
Eye corrosion	-	0.9930	99.30%
Eye irritation	-	0.9183	91.83%
Skin irritation	-	0.5893	58.93%
Skin corrosion	-	0.9714	97.14%
Ames mutagenesis	+	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6846	68.46%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	+	0.5107	51.07%
skin sensitisation	-	0.5614	56.14%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	+	0.5070	50.70%
Acute Oral Toxicity (c)	III	0.5615	56.15%
Estrogen receptor binding	+	0.7960	79.60%
Androgen receptor binding	+	0.5216	52.16%
Thyroid receptor binding	+	0.6879	68.79%
Glucocorticoid receptor binding	+	0.6904	69.04%
Aromatase binding	+	0.7167	71.67%
PPAR gamma	+	0.7265	72.65%
Honey bee toxicity	-	0.7634	76.34%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5200	52.00%
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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.12%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	96.92%	94.73%
CHEMBL2581	P07339	Cathepsin D	96.78%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.15%	94.45%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	93.33%	97.21%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.19%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.77%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.73%	95.56%
CHEMBL3359	P21462	Formyl peptide receptor 1	87.40%	93.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.63%	96.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.85%	89.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	83.04%	96.90%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.95%	91.07%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.50%	96.09%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.06%	90.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 44566533
• LOTUS: LTS0272085
• wikiData: Q105121944