Spiromastixone I

Details

• Internal ID: c81492d7-ada2-4256-b819-8a9392fda0dc
• Taxonomy: Phenylpropanoids and polyketides > Depsides and depsidones
• IUPAC Name: 2,4,8,10-tetrachloro-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(=C3OC2=O)Cl)O)Cl)CCC
• SMILES (Isomeric): CCCC1=C2C(=C(C(=C1Cl)O)Cl)OC3=C(C(=C(C(=C3OC2=O)Cl)O)Cl)CCC
• InChI: InChI=1S/C19H16Cl4O5/c1-3-5-7-9-17(12(22)14(24)10(7)20)27-16-8(6-4-2)11(21)15(25)13(23)18(16)28-19(9)26/h24-25H,3-6H2,1-2H3
• InChI Key: VGWIVGUJIAXETO-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₁₆Cl₄O₅
• Molecular Weight: 466.10 g/mol
• Exact Mass: 465.972234 g/mol
• Topological Polar Surface Area (TPSA): 76.00 Ų
• XlogP: 7.40
• Atomic LogP (AlogP): 6.94
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

• Spiromastixone I
• BDBM50497012

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9244	92.44%
Caco-2	+	0.5088	50.88%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.5986	59.86%
OATP2B1 inhibitior	-	0.8538	85.38%
OATP1B1 inhibitior	-	0.3692	36.92%
OATP1B3 inhibitior	+	0.8140	81.40%
MATE1 inhibitior	-	0.7400	74.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.4844	48.44%
P-glycoprotein inhibitior	-	0.6692	66.92%
P-glycoprotein substrate	-	0.9121	91.21%
CYP3A4 substrate	+	0.5117	51.17%
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	-	0.6159	61.59%
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	+	0.6159	61.59%
Skin irritation	-	0.6856	68.56%
Skin corrosion	-	0.9034	90.34%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4584	45.84%
Micronuclear	-	0.5593	55.93%
Hepatotoxicity	+	0.6875	68.75%
skin sensitisation	-	0.7935	79.35%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	+	0.6031	60.31%
Acute Oral Toxicity (c)	II	0.3837	38.37%
Estrogen receptor binding	+	0.8812	88.12%
Androgen receptor binding	-	0.5263	52.63%
Thyroid receptor binding	+	0.6240	62.40%
Glucocorticoid receptor binding	+	0.8646	86.46%
Aromatase binding	+	0.5325	53.25%
PPAR gamma	+	0.8315	83.15%
Honey bee toxicity	-	0.9669	96.69%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.6100	61.00%
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
CHEMBL2581	P07339	Cathepsin D	95.53%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.43%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	94.04%	94.73%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	92.07%	89.34%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.33%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.76%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.42%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.31%	94.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 90670414
• LOTUS: LTS0035359
• wikiData: Q77421443