Aculeatusquinone D

Details

• Internal ID: e18a8d72-c948-4a3e-83d7-165f568a6424
• Taxonomy: Organoheterocyclic compounds > Benzofurans
• IUPAC Name: (2S,6'S)-2',6-dihydroxy-6'-methoxy-3',4,6',7-tetramethylspiro[1-benzofuran-2,5'-cyclohex-2-ene]-1',3,4'-trione
• InChI: InChI=1S/C18H18O7/c1-7-6-10(19)8(2)13-11(7)15(22)18(25-13)14(21)9(3)12(20)16(23)17(18,4)24-5/h6,19-20H,1-5H3/t17-,18+/m1/s1
• InChI Key: FCFHTOILPAFNFS-MSOLQXFVSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₈O₇
• Molecular Weight: 346.30 g/mol
• Exact Mass: 346.10525291 g/mol
• Topological Polar Surface Area (TPSA): 110.00 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 1.71
• H-Bond Acceptor: 7
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9936	99.36%
Caco-2	+	0.7089	70.89%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.7170	71.70%
OATP2B1 inhibitior	-	0.8584	85.84%
OATP1B1 inhibitior	+	0.8628	86.28%
OATP1B3 inhibitior	+	0.9334	93.34%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.6569	65.69%
P-glycoprotein inhibitior	-	0.8460	84.60%
P-glycoprotein substrate	-	0.9088	90.88%
CYP3A4 substrate	+	0.5558	55.58%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8454	84.54%
CYP3A4 inhibition	-	0.6191	61.91%
CYP2C9 inhibition	+	0.5300	53.00%
CYP2C19 inhibition	-	0.5422	54.22%
CYP2D6 inhibition	-	0.8741	87.41%
CYP1A2 inhibition	+	0.6593	65.93%
CYP2C8 inhibition	+	0.5000	50.00%
CYP inhibitory promiscuity	+	0.8397	83.97%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9643	96.43%
Carcinogenicity (trinary)	Danger	0.4878	48.78%
Eye corrosion	-	0.9849	98.49%
Eye irritation	+	0.6511	65.11%
Skin irritation	-	0.6956	69.56%
Skin corrosion	-	0.9424	94.24%
Ames mutagenesis	+	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7421	74.21%
Micronuclear	+	0.7200	72.00%
Hepatotoxicity	-	0.5455	54.55%
skin sensitisation	-	0.7374	73.74%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	+	0.6461	64.61%
Acute Oral Toxicity (c)	III	0.4097	40.97%
Estrogen receptor binding	+	0.7796	77.96%
Androgen receptor binding	+	0.6787	67.87%
Thyroid receptor binding	-	0.5811	58.11%
Glucocorticoid receptor binding	+	0.6261	62.61%
Aromatase binding	+	0.5383	53.83%
PPAR gamma	-	0.5000	50.00%
Honey bee toxicity	-	0.8708	87.08%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.9788	97.88%

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	98.81%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	94.72%	91.49%
CHEMBL3401	O75469	Pregnane X receptor	90.90%	94.73%
CHEMBL1913	P09619	Platelet-derived growth factor receptor beta	90.63%	95.70%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.52%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.90%	94.45%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	89.12%	99.15%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.86%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.79%	94.00%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	87.86%	82.38%
CHEMBL4208	P20618	Proteasome component C5	86.98%	90.00%
CHEMBL2581	P07339	Cathepsin D	83.97%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.85%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.07%	99.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 71732011
• LOTUS: LTS0155098
• wikiData: Q77490247