spiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-3,2'-7,7a-dihydro-1aH-naphtho[2,3-b]oxirene]-3',6',7',8-tetrol

Details

• Internal ID: d33b9425-fd2c-4e3c-a31c-b69b128c21f0
• Taxonomy: Benzenoids > Naphthalenes > Naphthols and derivatives
• IUPAC Name: spiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-3,2'-7,7a-dihydro-1aH-naphtho[2,3-b]oxirene]-3',6',7',8-tetrol
• InChI: InChI=1S/C20H14O7/c21-9-6-7-13-14-8(9)2-1-3-12(14)26-20(27-13)16-11(23)5-4-10(22)15(16)17(24)18-19(20)25-18/h1-7,17-19,21-24H
• InChI Key: WPTGKUTUOFNZAS-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₁₄O₇
• Molecular Weight: 366.30 g/mol
• Exact Mass: 366.07395278 g/mol
• Topological Polar Surface Area (TPSA): 112.00 Ų
• XlogP: 2.00
• Atomic LogP (AlogP): 2.40
• H-Bond Acceptor: 7
• H-Bond Donor: 4
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7809	78.09%
Caco-2	-	0.8176	81.76%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.4838	48.38%
OATP2B1 inhibitior	+	0.5671	56.71%
OATP1B1 inhibitior	+	0.9147	91.47%
OATP1B3 inhibitior	+	0.8852	88.52%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.6649	66.49%
P-glycoprotein inhibitior	-	0.6798	67.98%
P-glycoprotein substrate	-	0.7891	78.91%
CYP3A4 substrate	+	0.5611	56.11%
CYP2C9 substrate	-	0.7965	79.65%
CYP2D6 substrate	-	0.7343	73.43%
CYP3A4 inhibition	-	0.7342	73.42%
CYP2C9 inhibition	-	0.7705	77.05%
CYP2C19 inhibition	-	0.6580	65.80%
CYP2D6 inhibition	-	0.8692	86.92%
CYP1A2 inhibition	-	0.8164	81.64%
CYP2C8 inhibition	-	0.5871	58.71%
CYP inhibitory promiscuity	-	0.8066	80.66%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6521	65.21%
Eye corrosion	-	0.9834	98.34%
Eye irritation	+	0.7521	75.21%
Skin irritation	-	0.5110	51.10%
Skin corrosion	-	0.9382	93.82%
Ames mutagenesis	+	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7666	76.66%
Micronuclear	+	0.7700	77.00%
Hepatotoxicity	-	0.7000	70.00%
skin sensitisation	-	0.7343	73.43%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.5333	53.33%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	+	0.4663	46.63%
Acute Oral Toxicity (c)	III	0.4321	43.21%
Estrogen receptor binding	+	0.7240	72.40%
Androgen receptor binding	+	0.7082	70.82%
Thyroid receptor binding	+	0.7391	73.91%
Glucocorticoid receptor binding	+	0.8263	82.63%
Aromatase binding	+	0.7098	70.98%
PPAR gamma	+	0.8048	80.48%
Honey bee toxicity	-	0.8693	86.93%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.6200	62.00%
Fish aquatic toxicity	+	0.8199	81.99%

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	99.41%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	95.88%	91.49%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.52%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.20%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.17%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	86.75%	94.73%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	84.02%	99.15%
CHEMBL240	Q12809	HERG	83.57%	89.76%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.51%	99.23%
CHEMBL2581	P07339	Cathepsin D	82.07%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.00%	96.09%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	81.97%	83.10%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 74327632
• LOTUS: LTS0211532
• wikiData: Q104200504