[5-[15-(2-Acetyloxy-5-hydroxy-4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)pentadecyl]-4-hydroxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl] acetate

Details

• Internal ID: cdd213b2-e0ee-4760-b5ab-16995d462ef0
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Benzoquinones > P-benzoquinones
• IUPAC Name: [5-[15-(2-acetyloxy-5-hydroxy-4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)pentadecyl]-4-hydroxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl] acetate
• InChI: InChI=1S/C33H44O10/c1-20-26(36)30(40)25(33(28(20)38)43-23(4)35)19-17-15-13-11-9-7-5-6-8-10-12-14-16-18-24-29(39)27(37)21(2)32(31(24)41)42-22(3)34/h36,39H,5-19H2,1-4H3
• InChI Key: DKFZOIQHKSWVRR-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₃H₄₄O₁₀
• Molecular Weight: 600.70 g/mol
• Exact Mass: 600.29344760 g/mol
• Topological Polar Surface Area (TPSA): 161.00 Ų
• XlogP: 7.80
• Atomic LogP (AlogP): 6.44
• H-Bond Acceptor: 10
• H-Bond Donor: 2
• Rotatable Bonds: 18

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9109	91.09%
Caco-2	-	0.7769	77.69%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.9212	92.12%
OATP2B1 inhibitior	-	0.8559	85.59%
OATP1B1 inhibitior	+	0.9202	92.02%
OATP1B3 inhibitior	+	0.8930	89.30%
MATE1 inhibitior	-	0.6600	66.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	+	0.6025	60.25%
P-glycoprotein inhibitior	+	0.6943	69.43%
P-glycoprotein substrate	-	0.8261	82.61%
CYP3A4 substrate	+	0.5491	54.91%
CYP2C9 substrate	-	0.5904	59.04%
CYP2D6 substrate	-	0.8869	88.69%
CYP3A4 inhibition	-	0.8304	83.04%
CYP2C9 inhibition	-	0.7390	73.90%
CYP2C19 inhibition	-	0.7034	70.34%
CYP2D6 inhibition	-	0.8298	82.98%
CYP1A2 inhibition	-	0.8362	83.62%
CYP2C8 inhibition	-	0.8261	82.61%
CYP inhibitory promiscuity	-	0.8071	80.71%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8837	88.37%
Carcinogenicity (trinary)	Non-required	0.6827	68.27%
Eye corrosion	-	0.9793	97.93%
Eye irritation	-	0.8290	82.90%
Skin irritation	-	0.7523	75.23%
Skin corrosion	-	0.9736	97.36%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5089	50.89%
Micronuclear	-	0.7400	74.00%
Hepatotoxicity	+	0.6599	65.99%
skin sensitisation	-	0.7708	77.08%
Respiratory toxicity	-	0.6222	62.22%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	+	0.8315	83.15%
Acute Oral Toxicity (c)	III	0.5153	51.53%
Estrogen receptor binding	+	0.6849	68.49%
Androgen receptor binding	+	0.7017	70.17%
Thyroid receptor binding	-	0.4908	49.08%
Glucocorticoid receptor binding	+	0.6249	62.49%
Aromatase binding	+	0.6290	62.90%
PPAR gamma	+	0.6254	62.54%
Honey bee toxicity	-	0.9102	91.02%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	+	0.5262	52.62%
Fish aquatic toxicity	+	0.9925	99.25%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.96%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.16%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	92.85%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.16%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.00%	95.56%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	90.78%	92.68%
CHEMBL3401	O75469	Pregnane X receptor	90.05%	94.73%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	88.22%	97.21%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.52%	99.23%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	87.47%	96.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.39%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.39%	89.00%

Plants that contains it

• Ardisia teysmanniana

Cross-Links

• PubChem: 10438557
• LOTUS: LTS0231219
• wikiData: Q104983196