CID 139585801

Details

• Internal ID: 91cc8ad4-a3eb-436b-86af-51e5b8fa8aa8
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthenes
• IUPAC Name: 2,6-dihydroxy-1,8-dimethylxanthen-3-one
• InChI: InChI=1S/C15H12O4/c1-7-3-9(16)4-13-10(7)5-11-8(2)15(18)12(17)6-14(11)19-13/h3-6,16,18H,1-2H3
• InChI Key: KDMSITAVXVGLMH-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₂O₄
• Molecular Weight: 256.25 g/mol
• Exact Mass: 256.07355886 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 2.93
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9735	97.35%
Caco-2	+	0.7828	78.28%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.7650	76.50%
OATP2B1 inhibitior	-	0.5681	56.81%
OATP1B1 inhibitior	+	0.8609	86.09%
OATP1B3 inhibitior	+	0.9798	97.98%
MATE1 inhibitior	-	0.7200	72.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.6483	64.83%
P-glycoprotein inhibitior	-	0.9134	91.34%
P-glycoprotein substrate	-	0.8000	80.00%
CYP3A4 substrate	+	0.5082	50.82%
CYP2C9 substrate	-	0.8197	81.97%
CYP2D6 substrate	-	0.8503	85.03%
CYP3A4 inhibition	-	0.6912	69.12%
CYP2C9 inhibition	+	0.5192	51.92%
CYP2C19 inhibition	-	0.5761	57.61%
CYP2D6 inhibition	-	0.8550	85.50%
CYP1A2 inhibition	+	0.9696	96.96%
CYP2C8 inhibition	+	0.4713	47.13%
CYP inhibitory promiscuity	+	0.5198	51.98%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6617	66.17%
Eye corrosion	-	0.9481	94.81%
Eye irritation	+	0.7377	73.77%
Skin irritation	+	0.6024	60.24%
Skin corrosion	-	0.9321	93.21%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6925	69.25%
Micronuclear	+	0.8700	87.00%
Hepatotoxicity	-	0.5073	50.73%
skin sensitisation	-	0.7186	71.86%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	+	0.4691	46.91%
Acute Oral Toxicity (c)	III	0.6168	61.68%
Estrogen receptor binding	+	0.8239	82.39%
Androgen receptor binding	+	0.7274	72.74%
Thyroid receptor binding	-	0.5439	54.39%
Glucocorticoid receptor binding	+	0.8780	87.80%
Aromatase binding	+	0.7425	74.25%
PPAR gamma	+	0.7137	71.37%
Honey bee toxicity	-	0.9206	92.06%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.8305	83.05%

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	95.72%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.71%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.66%	95.56%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	94.45%	83.57%
CHEMBL2581	P07339	Cathepsin D	93.22%	98.95%
CHEMBL1951	P21397	Monoamine oxidase A	92.51%	91.49%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.69%	94.00%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	87.86%	93.65%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.82%	90.71%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	87.66%	96.21%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.48%	99.23%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	84.92%	94.42%
CHEMBL3401	O75469	Pregnane X receptor	83.85%	94.73%
CHEMBL3194	P02766	Transthyretin	83.64%	90.71%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	82.14%	99.15%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.95%	86.33%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	80.54%	98.11%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139585801
• LOTUS: LTS0035314
• wikiData: Q77492068