2,9-Dihydroxy-6-methoxy-13-methyl-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,5,8-tetraene-4,7,17-trione

Details

• Internal ID: 49d5755d-7151-4a0f-b259-23568beb0376
• Taxonomy: Phenylpropanoids and polyketides > Isochromanequinones
• IUPAC Name: 2,9-dihydroxy-6-methoxy-13-methyl-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,5,8-tetraene-4,7,17-trione
• InChI: InChI=1S/C17H14O8/c1-5-3-8-16(24-5)11-12(17(22)25-8)14(20)9-6(18)4-7(23-2)13(19)10(9)15(11)21/h4-5,8,16,20-21H,3H2,1-2H3
• InChI Key: ODLITKBPRSEDKS-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₄O₈
• Molecular Weight: 346.30 g/mol
• Exact Mass: 346.06886740 g/mol
• Topological Polar Surface Area (TPSA): 119.00 Ų
• XlogP: 2.00
• Atomic LogP (AlogP): 1.40
• H-Bond Acceptor: 8
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9768	97.68%
Caco-2	-	0.6013	60.13%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7408	74.08%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8752	87.52%
OATP1B3 inhibitior	+	0.9016	90.16%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.7469	74.69%
P-glycoprotein inhibitior	-	0.7064	70.64%
P-glycoprotein substrate	-	0.8194	81.94%
CYP3A4 substrate	+	0.5620	56.20%
CYP2C9 substrate	+	0.6099	60.99%
CYP2D6 substrate	-	0.8756	87.56%
CYP3A4 inhibition	-	0.6074	60.74%
CYP2C9 inhibition	-	0.5966	59.66%
CYP2C19 inhibition	+	0.6154	61.54%
CYP2D6 inhibition	-	0.7177	71.77%
CYP1A2 inhibition	-	0.6102	61.02%
CYP2C8 inhibition	-	0.7224	72.24%
CYP inhibitory promiscuity	+	0.5198	51.98%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Danger	0.6339	63.39%
Eye corrosion	-	0.9833	98.33%
Eye irritation	-	0.6813	68.13%
Skin irritation	-	0.7427	74.27%
Skin corrosion	-	0.9445	94.45%
Ames mutagenesis	+	0.6318	63.18%
Human Ether-a-go-go-Related Gene inhibition	-	0.7314	73.14%
Micronuclear	+	0.7900	79.00%
Hepatotoxicity	+	0.5908	59.08%
skin sensitisation	-	0.6899	68.99%
Respiratory toxicity	+	0.7556	75.56%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	+	0.5753	57.53%
Acute Oral Toxicity (c)	I	0.3741	37.41%
Estrogen receptor binding	+	0.8058	80.58%
Androgen receptor binding	+	0.6033	60.33%
Thyroid receptor binding	-	0.7296	72.96%
Glucocorticoid receptor binding	+	0.8798	87.98%
Aromatase binding	-	0.5275	52.75%
PPAR gamma	+	0.6702	67.02%
Honey bee toxicity	-	0.8020	80.20%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	+	0.9651	96.51%

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	96.07%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.62%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.58%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.19%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.82%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.20%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.71%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.90%	97.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.47%	94.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.26%	94.45%
CHEMBL4208	P20618	Proteasome component C5	81.11%	90.00%
CHEMBL2581	P07339	Cathepsin D	80.54%	98.95%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162816123
• LOTUS: LTS0014865
• wikiData: Q104193270