8-(Dimethoxymethyl)-4,12-dimethyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,8-pentaene-10,11-dione

Details

• Internal ID: 6c151b60-d77a-4bd5-b943-2530abebe915
• Taxonomy: Benzenoids > Naphthalenes > Naphthoquinones
• IUPAC Name: 8-(dimethoxymethyl)-4,12-dimethyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,8-pentaene-10,11-dione
• InChI: InChI=1S/C17H16O5/c1-8-7-22-16-9(2)14(18)15(19)12-11(17(20-3)21-4)6-5-10(8)13(12)16/h5-7,17H,1-4H3
• InChI Key: CSZOTAFCEXQHFR-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₆O₅
• Molecular Weight: 300.30 g/mol
• Exact Mass: 300.09977361 g/mol
• Topological Polar Surface Area (TPSA): 61.80 Ų
• XlogP: 1.20
• Atomic LogP (AlogP): 2.87
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9871	98.71%
Caco-2	+	0.8183	81.83%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	+	0.7429	74.29%
Subcellular localzation	Mitochondria	0.6661	66.61%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9073	90.73%
OATP1B3 inhibitior	+	0.9790	97.90%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.5947	59.47%
P-glycoprotein inhibitior	-	0.6387	63.87%
P-glycoprotein substrate	-	0.8262	82.62%
CYP3A4 substrate	+	0.5261	52.61%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8612	86.12%
CYP3A4 inhibition	-	0.6041	60.41%
CYP2C9 inhibition	-	0.8872	88.72%
CYP2C19 inhibition	-	0.5092	50.92%
CYP2D6 inhibition	-	0.8938	89.38%
CYP1A2 inhibition	+	0.7790	77.90%
CYP2C8 inhibition	-	0.7906	79.06%
CYP inhibitory promiscuity	+	0.7103	71.03%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9718	97.18%
Carcinogenicity (trinary)	Non-required	0.4533	45.33%
Eye corrosion	-	0.9677	96.77%
Eye irritation	+	0.8106	81.06%
Skin irritation	-	0.7067	70.67%
Skin corrosion	-	0.9784	97.84%
Ames mutagenesis	+	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5142	51.42%
Micronuclear	+	0.7200	72.00%
Hepatotoxicity	-	0.5625	56.25%
skin sensitisation	-	0.7999	79.99%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	+	0.6944	69.44%
Acute Oral Toxicity (c)	II	0.4099	40.99%
Estrogen receptor binding	+	0.8227	82.27%
Androgen receptor binding	+	0.6566	65.66%
Thyroid receptor binding	-	0.6043	60.43%
Glucocorticoid receptor binding	+	0.5512	55.12%
Aromatase binding	-	0.4898	48.98%
PPAR gamma	+	0.5766	57.66%
Honey bee toxicity	-	0.7910	79.10%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.9679	96.79%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.61%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.68%	95.56%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	94.45%	85.94%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	88.53%	96.67%
CHEMBL3401	O75469	Pregnane X receptor	88.36%	94.73%
CHEMBL1951	P21397	Monoamine oxidase A	88.32%	91.49%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.89%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.44%	89.00%
CHEMBL1907	P15144	Aminopeptidase N	84.13%	93.31%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.24%	91.11%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.07%	99.23%

Plants that contains it

• Ulmus davidiana

Cross-Links

• PubChem: 10266796
• LOTUS: LTS0234338
• wikiData: Q104969655