Spiromastixone M

Details

• Internal ID: 77769279-12ea-4b64-865a-d168b1087779
• Taxonomy: Phenylpropanoids and polyketides > Depsides and depsidones
• IUPAC Name: 8,10-dichloro-2,9-dihydroxy-4,7-dipropylbenzo[b][1,4]benzodioxepin-6-one
• SMILES (Canonical): CCCC1=C2C(=CC(=C1)O)OC3=C(C(=C(C(=C3C(=O)O2)CCC)Cl)O)Cl
• SMILES (Isomeric): CCCC1=C2C(=CC(=C1)O)OC3=C(C(=C(C(=C3C(=O)O2)CCC)Cl)O)Cl
• InChI: InChI=1S/C19H18Cl2O5/c1-3-5-9-7-10(22)8-12-17(9)26-19(24)13-11(6-4-2)14(20)16(23)15(21)18(13)25-12/h7-8,22-23H,3-6H2,1-2H3
• InChI Key: LKXWAIQYUYTUSL-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₁₈Cl₂O₅
• Molecular Weight: 397.20 g/mol
• Exact Mass: 396.0531291 g/mol
• Topological Polar Surface Area (TPSA): 76.00 Ų
• XlogP: 6.20
• Atomic LogP (AlogP): 5.63
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

• 8,10-dichloro-2,9-dihydroxy-4,7-dipropylbenzo[b][1,4]benzodioxepin-6-one
• 8,10-dichloro-2,9-dihydroxy-4,7-dipropylbenzo(b)(1,4)benzodioxepin-6-one
• RefChem:184906
• CHEMBL3234403
• CHEBI:207718

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9244	92.44%
Caco-2	+	0.6448	64.48%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.5986	59.86%
OATP2B1 inhibitior	-	0.8582	85.82%
OATP1B1 inhibitior	-	0.3187	31.87%
OATP1B3 inhibitior	+	0.8140	81.40%
MATE1 inhibitior	-	0.7400	74.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.7771	77.71%
P-glycoprotein inhibitior	-	0.7311	73.11%
P-glycoprotein substrate	-	0.8849	88.49%
CYP3A4 substrate	+	0.5351	53.51%
CYP2C9 substrate	-	0.5660	56.60%
CYP2D6 substrate	-	0.8492	84.92%
CYP3A4 inhibition	-	0.8595	85.95%
CYP2C9 inhibition	+	0.6769	67.69%
CYP2C19 inhibition	-	0.6522	65.22%
CYP2D6 inhibition	-	0.8050	80.50%
CYP1A2 inhibition	-	0.6423	64.23%
CYP2C8 inhibition	+	0.6903	69.03%
CYP inhibitory promiscuity	-	0.5307	53.07%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.8057	80.57%
Carcinogenicity (trinary)	Non-required	0.4719	47.19%
Eye corrosion	-	0.9860	98.60%
Eye irritation	-	0.4874	48.74%
Skin irritation	-	0.6856	68.56%
Skin corrosion	-	0.9034	90.34%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6427	64.27%
Micronuclear	-	0.5593	55.93%
Hepatotoxicity	+	0.6125	61.25%
skin sensitisation	-	0.7935	79.35%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	+	0.4824	48.24%
Acute Oral Toxicity (c)	II	0.3837	38.37%
Estrogen receptor binding	+	0.8863	88.63%
Androgen receptor binding	+	0.6753	67.53%
Thyroid receptor binding	+	0.6382	63.82%
Glucocorticoid receptor binding	+	0.9051	90.51%
Aromatase binding	+	0.6978	69.78%
PPAR gamma	+	0.9431	94.31%
Honey bee toxicity	-	0.9377	93.77%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.6900	69.00%
Fish aquatic toxicity	+	0.9953	99.53%

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	98.78%	91.11%
CHEMBL2581	P07339	Cathepsin D	97.37%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	95.95%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.96%	86.33%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	92.79%	94.80%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.93%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.42%	94.45%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	89.92%	95.17%
CHEMBL4208	P20618	Proteasome component C5	87.63%	90.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.64%	94.00%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	83.44%	89.34%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.86%	90.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 90670416
• LOTUS: LTS0253834
• wikiData: Q105126639