Spiromastixone G

Details

• Internal ID: c0bdf93c-694e-4087-b639-4000fac4f52c
• Taxonomy: Phenylpropanoids and polyketides > Depsides and depsidones
• IUPAC Name: 2,8,10-trichloro-9-hydroxy-3-methoxy-1,7-dipropylbenzo[b][1,4]benzodioxepin-6-one
• InChI: InChI=1S/C20H19Cl3O5/c1-4-6-9-13-19(16(23)17(24)15(9)22)28-18-10(7-5-2)14(21)11(26-3)8-12(18)27-20(13)25/h8,24H,4-7H2,1-3H3
• InChI Key: WJAVVCUQFJTSCE-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₁₉Cl₃O₅
• Molecular Weight: 445.70 g/mol
• Exact Mass: 444.029807 g/mol
• Topological Polar Surface Area (TPSA): 65.00 Ų
• XlogP: 7.10
• Atomic LogP (AlogP): 6.59
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 5

Synonyms

• Spiromastixone G
• BDBM50497016

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9596	95.96%
Caco-2	+	0.7371	73.71%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.5252	52.52%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	-	0.3642	36.42%
OATP1B3 inhibitior	-	0.2613	26.13%
MATE1 inhibitior	-	0.7400	74.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.8237	82.37%
P-glycoprotein inhibitior	-	0.6605	66.05%
P-glycoprotein substrate	-	0.7710	77.10%
CYP3A4 substrate	+	0.6224	62.24%
CYP2C9 substrate	+	0.6117	61.17%
CYP2D6 substrate	-	0.8290	82.90%
CYP3A4 inhibition	-	0.8259	82.59%
CYP2C9 inhibition	+	0.5657	56.57%
CYP2C19 inhibition	-	0.7791	77.91%
CYP2D6 inhibition	-	0.8681	86.81%
CYP1A2 inhibition	-	0.7917	79.17%
CYP2C8 inhibition	+	0.7729	77.29%
CYP inhibitory promiscuity	-	0.5605	56.05%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.7757	77.57%
Carcinogenicity (trinary)	Danger	0.4366	43.66%
Eye corrosion	-	0.9836	98.36%
Eye irritation	-	0.5602	56.02%
Skin irritation	-	0.7508	75.08%
Skin corrosion	-	0.9310	93.10%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5130	51.30%
Micronuclear	-	0.5952	59.52%
Hepatotoxicity	+	0.5750	57.50%
skin sensitisation	-	0.8530	85.30%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	-	0.5850	58.50%
Acute Oral Toxicity (c)	II	0.4106	41.06%
Estrogen receptor binding	+	0.8853	88.53%
Androgen receptor binding	+	0.6223	62.23%
Thyroid receptor binding	+	0.6308	63.08%
Glucocorticoid receptor binding	+	0.9026	90.26%
Aromatase binding	+	0.7035	70.35%
PPAR gamma	+	0.8644	86.44%
Honey bee toxicity	-	0.8708	87.08%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.6200	62.00%
Fish aquatic toxicity	+	0.9913	99.13%

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	98.75%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.99%	86.33%
CHEMBL2581	P07339	Cathepsin D	95.73%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.29%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	90.99%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.84%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.73%	94.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.42%	96.09%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	85.98%	92.62%
CHEMBL4208	P20618	Proteasome component C5	85.50%	90.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	82.94%	86.92%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 90670412
• LOTUS: LTS0132163
• wikiData: Q77512810