5'-Ethylidene-4,7-bis(4-hydroxyphenyl)spiro[1,3-benzodioxole-2,2'-furan]-5,6-dione

Details

• Internal ID: 254ff2fc-3e45-47d3-9f6e-18c1a56bc4cf
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Ortho esters
• IUPAC Name: 5'-ethylidene-4,7-bis(4-hydroxyphenyl)spiro[1,3-benzodioxole-2,2'-furan]-5,6-dione
• InChI: InChI=1S/C24H16O7/c1-2-17-11-12-24(29-17)30-22-18(13-3-7-15(25)8-4-13)20(27)21(28)19(23(22)31-24)14-5-9-16(26)10-6-14/h2-12,25-26H,1H3
• InChI Key: ZCMYFILDXLXITL-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₁₆O₇
• Molecular Weight: 416.40 g/mol
• Exact Mass: 416.08960285 g/mol
• Topological Polar Surface Area (TPSA): 102.00 Ų
• XlogP: 3.30
• Atomic LogP (AlogP): 3.56
• H-Bond Acceptor: 7
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9894	98.94%
Caco-2	-	0.6860	68.60%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7694	76.94%
OATP2B1 inhibitior	-	0.5767	57.67%
OATP1B1 inhibitior	+	0.8597	85.97%
OATP1B3 inhibitior	+	0.9037	90.37%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.7961	79.61%
P-glycoprotein inhibitior	-	0.5162	51.62%
P-glycoprotein substrate	-	0.9168	91.68%
CYP3A4 substrate	+	0.5382	53.82%
CYP2C9 substrate	-	0.6035	60.35%
CYP2D6 substrate	-	0.8208	82.08%
CYP3A4 inhibition	-	0.6784	67.84%
CYP2C9 inhibition	+	0.6955	69.55%
CYP2C19 inhibition	-	0.6441	64.41%
CYP2D6 inhibition	-	0.9054	90.54%
CYP1A2 inhibition	-	0.7184	71.84%
CYP2C8 inhibition	+	0.4899	48.99%
CYP inhibitory promiscuity	+	0.6215	62.15%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9543	95.43%
Carcinogenicity (trinary)	Danger	0.5452	54.52%
Eye corrosion	-	0.9819	98.19%
Eye irritation	+	0.6527	65.27%
Skin irritation	-	0.6416	64.16%
Skin corrosion	-	0.9295	92.95%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6819	68.19%
Micronuclear	+	0.7900	79.00%
Hepatotoxicity	+	0.7000	70.00%
skin sensitisation	-	0.7920	79.20%
Respiratory toxicity	-	0.6000	60.00%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	+	0.7728	77.28%
Acute Oral Toxicity (c)	III	0.5518	55.18%
Estrogen receptor binding	+	0.8361	83.61%
Androgen receptor binding	+	0.8945	89.45%
Thyroid receptor binding	+	0.7128	71.28%
Glucocorticoid receptor binding	+	0.7715	77.15%
Aromatase binding	-	0.5897	58.97%
PPAR gamma	+	0.7249	72.49%
Honey bee toxicity	-	0.9218	92.18%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	+	0.9962	99.62%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.34%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.92%	89.00%
CHEMBL1951	P21397	Monoamine oxidase A	93.59%	91.49%
CHEMBL2581	P07339	Cathepsin D	92.73%	98.95%
CHEMBL242	Q92731	Estrogen receptor beta	91.09%	98.35%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	89.31%	91.71%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.13%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	87.34%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.27%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.62%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.72%	99.23%
CHEMBL1937	Q92769	Histone deacetylase 2	85.50%	94.75%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	80.81%	93.10%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162991855
• LOTUS: LTS0225299
• wikiData: Q105371273