(4-Hydroxy-5-methyl-3,6-dioxo-2-pentadec-10-enylcyclohexa-1,4-dien-1-yl) acetate

Details

• Internal ID: 7317b9a5-060d-424e-a133-fc5d4e5f840d
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Benzoquinones > P-benzoquinones
• IUPAC Name: (4-hydroxy-5-methyl-3,6-dioxo-2-pentadec-10-enylcyclohexa-1,4-dien-1-yl) acetate
• InChI: InChI=1S/C24H36O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23(28)21(26)18(2)22(27)24(20)29-19(3)25/h7-8,26H,4-6,9-17H2,1-3H3
• InChI Key: FHEJLVSXCHPHAN-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₆O₅
• Molecular Weight: 404.50 g/mol
• Exact Mass: 404.25627424 g/mol
• Topological Polar Surface Area (TPSA): 80.70 Ų
• XlogP: 7.10
• Atomic LogP (AlogP): 6.04
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 14

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9736	97.36%
Caco-2	+	0.5766	57.66%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.8435	84.35%
OATP2B1 inhibitior	-	0.8542	85.42%
OATP1B1 inhibitior	+	0.8405	84.05%
OATP1B3 inhibitior	+	0.9422	94.22%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.8060	80.60%
P-glycoprotein inhibitior	-	0.4638	46.38%
P-glycoprotein substrate	-	0.8074	80.74%
CYP3A4 substrate	+	0.5638	56.38%
CYP2C9 substrate	-	0.6017	60.17%
CYP2D6 substrate	-	0.8880	88.80%
CYP3A4 inhibition	-	0.7190	71.90%
CYP2C9 inhibition	-	0.8370	83.70%
CYP2C19 inhibition	-	0.6395	63.95%
CYP2D6 inhibition	-	0.7172	71.72%
CYP1A2 inhibition	-	0.8168	81.68%
CYP2C8 inhibition	-	0.7013	70.13%
CYP inhibitory promiscuity	-	0.8490	84.90%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7882	78.82%
Carcinogenicity (trinary)	Non-required	0.6704	67.04%
Eye corrosion	-	0.9731	97.31%
Eye irritation	-	0.5790	57.90%
Skin irritation	-	0.6119	61.19%
Skin corrosion	-	0.9677	96.77%
Ames mutagenesis	-	0.7700	77.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6931	69.31%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	-	0.5092	50.92%
skin sensitisation	-	0.7115	71.15%
Respiratory toxicity	-	0.7000	70.00%
Reproductive toxicity	-	0.5497	54.97%
Mitochondrial toxicity	-	0.6625	66.25%
Nephrotoxicity	+	0.8235	82.35%
Acute Oral Toxicity (c)	III	0.5787	57.87%
Estrogen receptor binding	-	0.4796	47.96%
Androgen receptor binding	+	0.6462	64.62%
Thyroid receptor binding	-	0.7069	70.69%
Glucocorticoid receptor binding	+	0.6312	63.12%
Aromatase binding	-	0.6445	64.45%
PPAR gamma	+	0.7313	73.13%
Honey bee toxicity	-	0.9504	95.04%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	+	0.7562	75.62%
Fish aquatic toxicity	+	0.9973	99.73%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.49%	98.95%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	93.66%	96.95%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	93.32%	97.21%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.29%	99.17%
CHEMBL230	P35354	Cyclooxygenase-2	92.49%	89.63%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	89.92%	92.68%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.65%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.39%	91.11%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.55%	99.23%
CHEMBL3401	O75469	Pregnane X receptor	85.88%	94.73%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	85.76%	92.08%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.71%	93.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.57%	89.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	84.27%	100.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.98%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.90%	86.33%

Plants that contains it

• Maesa lanceolata

Cross-Links

• PubChem: 162998828
• LOTUS: LTS0171393
• wikiData: Q104995211