7,8'-Dihydroxyspiro[2,11-dioxatetracyclo[6.4.1.04,13.010,12]trideca-4(13),5,7-triene-3,4'-naphthalene]-1',9-dione

Details

• Internal ID: 251a995c-0d55-4b2e-a199-907eda67b8f6
• Taxonomy: Benzenoids > Tetralins
• IUPAC Name: 7,8'-dihydroxyspiro[2,11-dioxatetracyclo[6.4.1.04,13.010,12]trideca-4(13),5,7-triene-3,4'-naphthalene]-1',9-dione
• InChI: InChI=1S/C20H12O6/c21-10-3-1-2-8-13(10)12(23)6-7-20(8)9-4-5-11(22)15-14(9)17(26-20)19-18(25-19)16(15)24/h1-7,17-19,21-22H
• InChI Key: GLLQRSNTBBQHPX-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₁₂O₆
• Molecular Weight: 348.30 g/mol
• Exact Mass: 348.06338810 g/mol
• Topological Polar Surface Area (TPSA): 96.40 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 2.13
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9880	98.80%
Caco-2	-	0.5766	57.66%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.7323	73.23%
OATP2B1 inhibitior	-	0.5793	57.93%
OATP1B1 inhibitior	+	0.9057	90.57%
OATP1B3 inhibitior	+	0.9103	91.03%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.7668	76.68%
P-glycoprotein inhibitior	-	0.7105	71.05%
P-glycoprotein substrate	-	0.7751	77.51%
CYP3A4 substrate	+	0.5949	59.49%
CYP2C9 substrate	-	0.7985	79.85%
CYP2D6 substrate	-	0.8495	84.95%
CYP3A4 inhibition	-	0.7162	71.62%
CYP2C9 inhibition	-	0.5269	52.69%
CYP2C19 inhibition	-	0.6688	66.88%
CYP2D6 inhibition	-	0.8544	85.44%
CYP1A2 inhibition	-	0.7532	75.32%
CYP2C8 inhibition	-	0.7333	73.33%
CYP inhibitory promiscuity	-	0.5702	57.02%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9543	95.43%
Carcinogenicity (trinary)	Non-required	0.3924	39.24%
Eye corrosion	-	0.9821	98.21%
Eye irritation	+	0.7915	79.15%
Skin irritation	-	0.5584	55.84%
Skin corrosion	-	0.9294	92.94%
Ames mutagenesis	+	0.8400	84.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8123	81.23%
Micronuclear	+	0.8300	83.00%
Hepatotoxicity	+	0.6658	66.58%
skin sensitisation	-	0.6698	66.98%
Respiratory toxicity	+	0.7222	72.22%
Reproductive toxicity	+	0.5778	57.78%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	+	0.8207	82.07%
Acute Oral Toxicity (c)	II	0.3903	39.03%
Estrogen receptor binding	+	0.5922	59.22%
Androgen receptor binding	+	0.6478	64.78%
Thyroid receptor binding	-	0.6054	60.54%
Glucocorticoid receptor binding	+	0.6251	62.51%
Aromatase binding	-	0.6059	60.59%
PPAR gamma	+	0.8270	82.70%
Honey bee toxicity	-	0.8871	88.71%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	+	0.9780	97.80%

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	98.79%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.63%	95.56%
CHEMBL1951	P21397	Monoamine oxidase A	91.04%	91.49%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.82%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.61%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.10%	89.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	87.76%	99.15%
CHEMBL2581	P07339	Cathepsin D	86.61%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.57%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	82.54%	94.73%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	81.23%	85.11%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 78075507
• LOTUS: LTS0210443
• wikiData: Q104167279