Setosphaerine A

Details

• Internal ID: 9c5e1642-5ecf-4211-8da3-2b2e4f4eb42b
• Taxonomy: Phenylpropanoids and polyketides > Isocoumarins and derivatives
• IUPAC Name: 5-chloro-3-(2,4-dihydroxyheptyl)-6,8-dihydroxyisochromen-1-one
• SMILES (Canonical): CCCC(CC(CC1=CC2=C(C(=CC(=C2Cl)O)O)C(=O)O1)O)O
• SMILES (Isomeric): CCCC(CC(CC1=CC2=C(C(=CC(=C2Cl)O)O)C(=O)O1)O)O
• InChI: InChI=1S/C16H19ClO6/c1-2-3-8(18)4-9(19)5-10-6-11-14(16(22)23-10)12(20)7-13(21)15(11)17/h6-9,18-21H,2-5H2,1H3
• InChI Key: OIAOFCWHXJHRET-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₉ClO₆
• Molecular Weight: 342.77 g/mol
• Exact Mass: 342.0870160 g/mol
• Topological Polar Surface Area (TPSA): 107.00 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 2.31
• H-Bond Acceptor: 6
• H-Bond Donor: 4
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9374	93.74%
Caco-2	-	0.5731	57.31%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.6132	61.32%
OATP2B1 inhibitior	-	0.7049	70.49%
OATP1B1 inhibitior	+	0.8386	83.86%
OATP1B3 inhibitior	+	0.8812	88.12%
MATE1 inhibitior	-	0.7000	70.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.6411	64.11%
P-glycoprotein inhibitior	-	0.8899	88.99%
P-glycoprotein substrate	-	0.6362	63.62%
CYP3A4 substrate	+	0.5477	54.77%
CYP2C9 substrate	+	0.6673	66.73%
CYP2D6 substrate	-	0.8532	85.32%
CYP3A4 inhibition	+	0.5735	57.35%
CYP2C9 inhibition	-	0.7572	75.72%
CYP2C19 inhibition	-	0.7701	77.01%
CYP2D6 inhibition	-	0.8488	84.88%
CYP1A2 inhibition	-	0.6382	63.82%
CYP2C8 inhibition	-	0.8014	80.14%
CYP inhibitory promiscuity	-	0.6908	69.08%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.7961	79.61%
Carcinogenicity (trinary)	Non-required	0.5486	54.86%
Eye corrosion	-	0.9916	99.16%
Eye irritation	-	0.7654	76.54%
Skin irritation	-	0.7066	70.66%
Skin corrosion	-	0.9176	91.76%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7323	73.23%
Micronuclear	-	0.7026	70.26%
Hepatotoxicity	+	0.5284	52.84%
skin sensitisation	-	0.8172	81.72%
Respiratory toxicity	+	0.7667	76.67%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.9125	91.25%
Nephrotoxicity	-	0.7429	74.29%
Acute Oral Toxicity (c)	III	0.3493	34.93%
Estrogen receptor binding	+	0.8854	88.54%
Androgen receptor binding	+	0.7666	76.66%
Thyroid receptor binding	+	0.5387	53.87%
Glucocorticoid receptor binding	+	0.8083	80.83%
Aromatase binding	+	0.7528	75.28%
PPAR gamma	+	0.8172	81.72%
Honey bee toxicity	-	0.9160	91.60%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.9952	99.52%

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	98.97%	91.11%
CHEMBL2581	P07339	Cathepsin D	98.02%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	95.12%	94.73%
CHEMBL1951	P21397	Monoamine oxidase A	91.57%	91.49%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.44%	94.45%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	88.98%	89.34%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.43%	95.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.12%	90.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.21%	86.33%
CHEMBL242	Q92731	Estrogen receptor beta	84.08%	98.35%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.92%	89.00%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	80.71%	92.29%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146683529
• LOTUS: LTS0029420
• wikiData: Q105192412