Spiromastixone D

Details

• Internal ID: 065befdd-0719-460f-9dc2-37f8501c3f37
• Taxonomy: Phenylpropanoids and polyketides > Depsides and depsidones
• IUPAC Name: 2,10-dichloro-3,9-dihydroxy-1,7-dipropylbenzo[b][1,4]benzodioxepin-6-one
• InChI: InChI=1S/C19H18Cl2O5/c1-3-5-9-7-11(22)16(21)18-14(9)19(24)25-13-8-12(23)15(20)10(6-4-2)17(13)26-18/h7-8,22-23H,3-6H2,1-2H3
• InChI Key: NKFYZVRPJBGFKC-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

• CHEMBL3234394

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9244	92.44%
Caco-2	+	0.6877	68.77%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.5986	59.86%
OATP2B1 inhibitior	-	0.8587	85.87%
OATP1B1 inhibitior	+	0.7106	71.06%
OATP1B3 inhibitior	+	0.8140	81.40%
MATE1 inhibitior	-	0.7400	74.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.6905	69.05%
P-glycoprotein inhibitior	-	0.7058	70.58%
P-glycoprotein substrate	-	0.8813	88.13%
CYP3A4 substrate	+	0.5532	55.32%
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	+	0.5381	53.81%
CYP inhibitory promiscuity	-	0.5307	53.07%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8057	80.57%
Carcinogenicity (trinary)	Non-required	0.4719	47.19%
Eye corrosion	-	0.9860	98.60%
Eye irritation	-	0.5371	53.71%
Skin irritation	-	0.6856	68.56%
Skin corrosion	-	0.9034	90.34%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6480	64.80%
Micronuclear	-	0.5593	55.93%
Hepatotoxicity	+	0.5250	52.50%
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	+	0.5083	50.83%
Acute Oral Toxicity (c)	II	0.3837	38.37%
Estrogen receptor binding	+	0.9136	91.36%
Androgen receptor binding	+	0.7186	71.86%
Thyroid receptor binding	+	0.5974	59.74%
Glucocorticoid receptor binding	+	0.9061	90.61%
Aromatase binding	+	0.6744	67.44%
PPAR gamma	+	0.9090	90.90%
Honey bee toxicity	-	0.9306	93.06%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.6000	60.00%
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	98.95%	91.11%
CHEMBL2581	P07339	Cathepsin D	98.07%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	94.94%	94.73%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	93.86%	94.80%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.59%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.04%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.82%	94.45%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	88.42%	95.17%
CHEMBL218	P21554	Cannabinoid CB1 receptor	85.18%	96.61%
CHEMBL4208	P20618	Proteasome component C5	83.39%	90.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.56%	92.62%
CHEMBL226	P30542	Adenosine A1 receptor	81.23%	95.93%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 90670409
• LOTUS: LTS0031530
• wikiData: Q77386983