Spiromastixone C

Details

• Internal ID: c6b7b007-1dbf-4c66-a8ae-6aa028c96015
• Taxonomy: Phenylpropanoids and polyketides > Depsides and depsidones
• IUPAC Name: 10-chloro-3,9-dihydroxy-1,7-dipropylbenzo[b][1,4]benzodioxepin-6-one
• InChI: InChI=1S/C19H19ClO5/c1-3-5-10-8-13(22)16(20)18-15(10)19(23)24-14-9-12(21)7-11(6-4-2)17(14)25-18/h7-9,21-22H,3-6H2,1-2H3
• InChI Key: NRAMLPPUDKVQNJ-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₁₉ClO₅
• Molecular Weight: 362.80 g/mol
• Exact Mass: 362.0921014 g/mol
• Topological Polar Surface Area (TPSA): 76.00 Ų
• XlogP: 5.50
• Atomic LogP (AlogP): 4.98
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

• Spiromastixone C
• BDBM50497015

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9244	92.44%
Caco-2	+	0.7505	75.05%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.5986	59.86%
OATP2B1 inhibitior	-	0.7148	71.48%
OATP1B1 inhibitior	+	0.7931	79.31%
OATP1B3 inhibitior	+	0.8140	81.40%
MATE1 inhibitior	-	0.7400	74.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.5863	58.63%
P-glycoprotein inhibitior	-	0.7355	73.55%
P-glycoprotein substrate	-	0.8925	89.25%
CYP3A4 substrate	+	0.5283	52.83%
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	+	0.5651	56.51%
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	+	0.5591	55.91%
Skin irritation	-	0.6856	68.56%
Skin corrosion	-	0.9034	90.34%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6894	68.94%
Micronuclear	-	0.5593	55.93%
Hepatotoxicity	+	0.5125	51.25%
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	+	0.5982	59.82%
Acute Oral Toxicity (c)	II	0.3837	38.37%
Estrogen receptor binding	+	0.9118	91.18%
Androgen receptor binding	+	0.6703	67.03%
Thyroid receptor binding	+	0.5155	51.55%
Glucocorticoid receptor binding	+	0.8968	89.68%
Aromatase binding	+	0.7412	74.12%
PPAR gamma	+	0.9141	91.41%
Honey bee toxicity	-	0.9298	92.98%
Biodegradation	-	0.8000	80.00%
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	98.72%	91.11%
CHEMBL2581	P07339	Cathepsin D	97.58%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	95.42%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.96%	86.33%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	92.85%	94.80%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.01%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.05%	94.45%
CHEMBL4208	P20618	Proteasome component C5	86.52%	90.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.57%	94.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.93%	96.09%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	81.69%	95.17%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.31%	90.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 90670408
• LOTUS: LTS0161249
• wikiData: Q77567074