Spiromastixone N

Details

• Internal ID: 6b09338a-9383-4ef0-aeb5-6880953e5e09
• Taxonomy: Phenylpropanoids and polyketides > Depsides and depsidones
• IUPAC Name: 3,8,10-trichloro-2,9-dihydroxy-4,7-dipropylbenzo[b][1,4]benzodioxepin-6-one
• SMILES (Canonical): CCCC1=C2C(=C(C(=C1Cl)O)Cl)OC3=C(C(=C(C(=C3)O)Cl)CCC)OC2=O
• SMILES (Isomeric): CCCC1=C2C(=C(C(=C1Cl)O)Cl)OC3=C(C(=C(C(=C3)O)Cl)CCC)OC2=O
• InChI: InChI=1S/C19H17Cl3O5/c1-3-5-8-12-18(15(22)16(24)14(8)21)26-11-7-10(23)13(20)9(6-4-2)17(11)27-19(12)25/h7,23-24H,3-6H2,1-2H3
• InChI Key: MRPGKOFPOSHXDP-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

• CHEMBL3234404

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9244	92.44%
Caco-2	+	0.5270	52.70%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.5986	59.86%
OATP2B1 inhibitior	-	0.7156	71.56%
OATP1B1 inhibitior	-	0.3445	34.45%
OATP1B3 inhibitior	+	0.8140	81.40%
MATE1 inhibitior	-	0.7400	74.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.7000	70.00%
P-glycoprotein inhibitior	-	0.7670	76.70%
P-glycoprotein substrate	-	0.8809	88.09%
CYP3A4 substrate	+	0.5395	53.95%
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	+	0.6014	60.14%
CYP inhibitory promiscuity	-	0.5307	53.07%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.8057	80.57%
Carcinogenicity (trinary)	Non-required	0.4719	47.19%
Eye corrosion	-	0.9860	98.60%
Eye irritation	-	0.5137	51.37%
Skin irritation	-	0.6856	68.56%
Skin corrosion	-	0.9034	90.34%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4739	47.39%
Micronuclear	-	0.5593	55.93%
Hepatotoxicity	+	0.5875	58.75%
skin sensitisation	-	0.7935	79.35%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	-	0.5885	58.85%
Acute Oral Toxicity (c)	II	0.3837	38.37%
Estrogen receptor binding	+	0.8625	86.25%
Androgen receptor binding	+	0.6763	67.63%
Thyroid receptor binding	+	0.5910	59.10%
Glucocorticoid receptor binding	+	0.8785	87.85%
Aromatase binding	+	0.6239	62.39%
PPAR gamma	+	0.9030	90.30%
Honey bee toxicity	-	0.9529	95.29%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.6600	66.00%
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	98.76%	91.11%
CHEMBL2581	P07339	Cathepsin D	97.80%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	95.39%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.94%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.87%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.25%	95.56%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	88.11%	89.34%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	84.36%	94.80%
CHEMBL4208	P20618	Proteasome component C5	83.92%	90.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.01%	94.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 90670417
• LOTUS: LTS0191512
• wikiData: Q77280094