12-Hydroxy-4,6-dimethoxy-10-methyl-3-oxatricyclo[7.3.1.05,13]trideca-1(12),6,9(13),10-tetraene-2,8-dione

Details

• Internal ID: 69d65b57-158a-4533-8b65-cac294621231
• Taxonomy: Benzenoids > Naphthalenes
• IUPAC Name: 12-hydroxy-4,6-dimethoxy-10-methyl-3-oxatricyclo[7.3.1.05,13]trideca-1(12),6,9(13),10-tetraene-2,8-dione
• InChI: InChI=1S/C15H14O6/c1-6-4-7(16)11-13-10(6)8(17)5-9(19-2)12(13)15(20-3)21-14(11)18/h4-5,12,15-16H,1-3H3
• InChI Key: OPOANDHJMNBGHO-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₄O₆
• Molecular Weight: 290.27 g/mol
• Exact Mass: 290.07903816 g/mol
• Topological Polar Surface Area (TPSA): 82.10 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 1.65
• H-Bond Acceptor: 6
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9857	98.57%
Caco-2	+	0.7626	76.26%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7307	73.07%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9063	90.63%
OATP1B3 inhibitior	+	0.9670	96.70%
MATE1 inhibitior	-	0.7000	70.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.9156	91.56%
P-glycoprotein inhibitior	-	0.7414	74.14%
P-glycoprotein substrate	-	0.9104	91.04%
CYP3A4 substrate	+	0.5478	54.78%
CYP2C9 substrate	-	0.5786	57.86%
CYP2D6 substrate	-	0.8876	88.76%
CYP3A4 inhibition	-	0.7452	74.52%
CYP2C9 inhibition	-	0.8882	88.82%
CYP2C19 inhibition	-	0.7617	76.17%
CYP2D6 inhibition	-	0.9068	90.68%
CYP1A2 inhibition	+	0.6469	64.69%
CYP2C8 inhibition	-	0.6067	60.67%
CYP inhibitory promiscuity	-	0.5524	55.24%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9331	93.31%
Carcinogenicity (trinary)	Danger	0.4960	49.60%
Eye corrosion	-	0.9647	96.47%
Eye irritation	-	0.5000	50.00%
Skin irritation	-	0.6868	68.68%
Skin corrosion	-	0.9796	97.96%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6964	69.64%
Micronuclear	+	0.7600	76.00%
Hepatotoxicity	+	0.6927	69.27%
skin sensitisation	-	0.8658	86.58%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	-	0.5847	58.47%
Acute Oral Toxicity (c)	II	0.7725	77.25%
Estrogen receptor binding	+	0.5403	54.03%
Androgen receptor binding	+	0.7357	73.57%
Thyroid receptor binding	-	0.6210	62.10%
Glucocorticoid receptor binding	-	0.6180	61.80%
Aromatase binding	-	0.7256	72.56%
PPAR gamma	-	0.5304	53.04%
Honey bee toxicity	-	0.8712	87.12%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.9531	95.31%

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	97.16%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.43%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.98%	85.14%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	92.23%	99.15%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.46%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.96%	94.00%
CHEMBL2581	P07339	Cathepsin D	86.87%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.60%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.30%	99.23%
CHEMBL3401	O75469	Pregnane X receptor	83.49%	94.73%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	83.09%	91.07%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	82.60%	93.40%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	81.73%	93.65%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 145720740
• LOTUS: LTS0178463
• wikiData: Q104193597