9-[2-(2-hydroxy-3,3,5,5-tetramethyl-4,6-dioxocyclohexen-1-yl)-2-oxoethyl]-2,2,4,4-tetramethyl-9H-xanthene-1,3-dione

Details

• Internal ID: df453893-d3d5-4d1d-9b91-52289cdbdf60
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthenes
• IUPAC Name: 9-[2-(2-hydroxy-3,3,5,5-tetramethyl-4,6-dioxocyclohexen-1-yl)-2-oxoethyl]-2,2,4,4-tetramethyl-9H-xanthene-1,3-dione
• InChI: InChI=1S/C29H32O7/c1-26(2)20(31)18-15(14-11-9-10-12-17(14)36-23(18)29(7,8)25(26)35)13-16(30)19-21(32)27(3,4)24(34)28(5,6)22(19)33/h9-12,15,32H,13H2,1-8H3
• InChI Key: VPMXVRAWHNVGQA-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₃₂O₇
• Molecular Weight: 492.60 g/mol
• Exact Mass: 492.21480336 g/mol
• Topological Polar Surface Area (TPSA): 115.00 Ų
• XlogP: 4.70
• Atomic LogP (AlogP): 4.60
• H-Bond Acceptor: 7
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9885	98.85%
Caco-2	-	0.6700	67.00%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.8372	83.72%
OATP2B1 inhibitior	-	0.8597	85.97%
OATP1B1 inhibitior	+	0.7862	78.62%
OATP1B3 inhibitior	+	0.9753	97.53%
MATE1 inhibitior	-	0.7600	76.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.7734	77.34%
P-glycoprotein inhibitior	+	0.5789	57.89%
P-glycoprotein substrate	-	0.7500	75.00%
CYP3A4 substrate	+	0.6148	61.48%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8546	85.46%
CYP3A4 inhibition	-	0.6095	60.95%
CYP2C9 inhibition	+	0.8485	84.85%
CYP2C19 inhibition	+	0.7164	71.64%
CYP2D6 inhibition	-	0.7831	78.31%
CYP1A2 inhibition	+	0.5140	51.40%
CYP2C8 inhibition	+	0.5147	51.47%
CYP inhibitory promiscuity	+	0.7013	70.13%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9413	94.13%
Carcinogenicity (trinary)	Non-required	0.5737	57.37%
Eye corrosion	-	0.9868	98.68%
Eye irritation	-	0.8298	82.98%
Skin irritation	-	0.6465	64.65%
Skin corrosion	-	0.9171	91.71%
Ames mutagenesis	+	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7459	74.59%
Micronuclear	-	0.5141	51.41%
Hepatotoxicity	+	0.5533	55.33%
skin sensitisation	-	0.6390	63.90%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	-	0.5598	55.98%
Acute Oral Toxicity (c)	III	0.4824	48.24%
Estrogen receptor binding	+	0.7907	79.07%
Androgen receptor binding	+	0.6502	65.02%
Thyroid receptor binding	+	0.5861	58.61%
Glucocorticoid receptor binding	+	0.6525	65.25%
Aromatase binding	+	0.6153	61.53%
PPAR gamma	+	0.7837	78.37%
Honey bee toxicity	-	0.8993	89.93%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.9695	96.95%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	98.93%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.64%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.01%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.48%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	92.26%	90.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.03%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.62%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.38%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.19%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.85%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.01%	89.00%

Plants that contains it

• Uvaria afzelii

Cross-Links

• PubChem: 21638391
• LOTUS: LTS0134623
• wikiData: Q104394185