Spiro[11-oxatricyclo[6.2.1.04,9]undec-6-ene-10,3'-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene]-3,5-dione

Details

• Internal ID: 0282ef84-46f2-4830-a7e9-aca264c8784c
• Taxonomy: Benzenoids > Naphthalenes
• IUPAC Name: spiro[11-oxatricyclo[6.2.1.04,9]undec-6-ene-10,3'-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene]-3,5-dione
• InChI: InChI=1S/C20H14O5/c21-11-7-8-15-19-18(11)12(22)9-16(23-15)20(19)24-13-5-1-3-10-4-2-6-14(25-20)17(10)13/h1-8,15-16,18-19H,9H2
• InChI Key: VFYQSNKCCXLDEP-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₁₄O₅
• Molecular Weight: 334.30 g/mol
• Exact Mass: 334.08412354 g/mol
• Topological Polar Surface Area (TPSA): 61.80 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): 2.42
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9813	98.13%
Caco-2	+	0.5300	53.00%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.6789	67.89%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8934	89.34%
OATP1B3 inhibitior	+	0.9540	95.40%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.4766	47.66%
P-glycoprotein inhibitior	-	0.6417	64.17%
P-glycoprotein substrate	-	0.7899	78.99%
CYP3A4 substrate	+	0.5605	56.05%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8457	84.57%
CYP3A4 inhibition	+	0.6796	67.96%
CYP2C9 inhibition	-	0.7722	77.22%
CYP2C19 inhibition	-	0.5662	56.62%
CYP2D6 inhibition	-	0.7741	77.41%
CYP1A2 inhibition	-	0.8457	84.57%
CYP2C8 inhibition	-	0.6925	69.25%
CYP inhibitory promiscuity	-	0.7570	75.70%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Danger	0.3370	33.70%
Eye corrosion	-	0.9475	94.75%
Eye irritation	-	0.6302	63.02%
Skin irritation	-	0.5152	51.52%
Skin corrosion	-	0.9194	91.94%
Ames mutagenesis	+	0.7146	71.46%
Human Ether-a-go-go-Related Gene inhibition	-	0.4637	46.37%
Micronuclear	+	0.7459	74.59%
Hepatotoxicity	+	0.6125	61.25%
skin sensitisation	-	0.6616	66.16%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	+	0.8920	89.20%
Acute Oral Toxicity (c)	II	0.4294	42.94%
Estrogen receptor binding	+	0.8866	88.66%
Androgen receptor binding	+	0.7157	71.57%
Thyroid receptor binding	-	0.5577	55.77%
Glucocorticoid receptor binding	-	0.6276	62.76%
Aromatase binding	+	0.5582	55.82%
PPAR gamma	+	0.6796	67.96%
Honey bee toxicity	-	0.7981	79.81%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.7000	70.00%
Fish aquatic toxicity	+	0.9549	95.49%

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	96.11%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.53%	95.56%
CHEMBL2581	P07339	Cathepsin D	91.50%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.67%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.07%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.61%	94.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.28%	99.23%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.23%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.32%	97.09%
CHEMBL3401	O75469	Pregnane X receptor	82.35%	94.73%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 74045265
• LOTUS: LTS0212188
• wikiData: Q104199341