Spiromastixone F

Details

• Internal ID: 658a9e52-9a8d-4a32-9707-74efe8a3cf71
• Taxonomy: Phenylpropanoids and polyketides > Depsides and depsidones
• IUPAC Name: 2,8,10-trichloro-3,9-dihydroxy-1,7-dipropylbenzo[b][1,4]benzodioxepin-6-one
• SMILES (Canonical): CCCC1=C2C(=C(C(=C1Cl)O)Cl)OC3=C(C=C(C(=C3CCC)Cl)O)OC2=O
• SMILES (Isomeric): CCCC1=C2C(=C(C(=C1Cl)O)Cl)OC3=C(C=C(C(=C3CCC)Cl)O)OC2=O
• InChI: InChI=1S/C19H17Cl3O5/c1-3-5-8-12-18(15(22)16(24)14(8)21)27-17-9(6-4-2)13(20)10(23)7-11(17)26-19(12)25/h7,23-24H,3-6H2,1-2H3
• InChI Key: OLDOFECIAGEREX-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₁₇Cl₃O₅
• Molecular Weight: 431.70 g/mol
• Exact Mass: 430.014157 g/mol
• Topological Polar Surface Area (TPSA): 76.00 Ų
• XlogP: 6.80
• Atomic LogP (AlogP): 6.29
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

• Spiromastixone F
• BDBM50497013

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9244	92.44%
Caco-2	+	0.6122	61.22%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.5986	59.86%
OATP2B1 inhibitior	-	0.7167	71.67%
OATP1B1 inhibitior	-	0.3822	38.22%
OATP1B3 inhibitior	+	0.8140	81.40%
MATE1 inhibitior	-	0.7400	74.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.6871	68.71%
P-glycoprotein inhibitior	-	0.7483	74.83%
P-glycoprotein substrate	-	0.8545	85.45%
CYP3A4 substrate	+	0.5643	56.43%
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	+	0.5792	57.92%
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	+	0.5336	53.36%
Skin irritation	-	0.6856	68.56%
Skin corrosion	-	0.9034	90.34%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4179	41.79%
Micronuclear	-	0.5593	55.93%
Hepatotoxicity	+	0.5750	57.50%
skin sensitisation	-	0.7935	79.35%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	-	0.6494	64.94%
Acute Oral Toxicity (c)	II	0.3837	38.37%
Estrogen receptor binding	+	0.8993	89.93%
Androgen receptor binding	+	0.6763	67.63%
Thyroid receptor binding	+	0.5824	58.24%
Glucocorticoid receptor binding	+	0.8959	89.59%
Aromatase binding	+	0.6266	62.66%
PPAR gamma	+	0.8990	89.90%
Honey bee toxicity	-	0.9440	94.40%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.6400	64.00%
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	98.84%	91.11%
CHEMBL2581	P07339	Cathepsin D	97.96%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	94.44%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.15%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.76%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.20%	95.56%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	88.81%	94.80%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	87.42%	89.34%
CHEMBL4208	P20618	Proteasome component C5	85.34%	90.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.01%	94.00%
CHEMBL230	P35354	Cyclooxygenase-2	80.37%	89.63%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 90670411
• LOTUS: LTS0004859
• wikiData: Q77370089