Spiromastol A

Details

• Internal ID: 4ac050a7-ded9-4061-bdcf-7e59b765a8ae
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Diphenylethers
• IUPAC Name: 4-chloro-6-(2,4-dichloro-3-hydroxy-5-propylphenoxy)-5-propylbenzene-1,3-diol
• InChI: InChI=1S/C18H19Cl3O4/c1-3-5-9-7-13(16(21)17(24)14(9)19)25-18-10(6-4-2)15(20)11(22)8-12(18)23/h7-8,22-24H,3-6H2,1-2H3
• InChI Key: IAXYDKDNACGYIT-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₉Cl₃O₄
• Molecular Weight: 405.70 g/mol
• Exact Mass: 404.034892 g/mol
• Topological Polar Surface Area (TPSA): 69.90 Ų
• XlogP: 6.90
• Atomic LogP (AlogP): 6.46
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9159	91.59%
Caco-2	+	0.6137	61.37%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Mitochondria	0.8077	80.77%
OATP2B1 inhibitior	-	0.5709	57.09%
OATP1B1 inhibitior	+	0.7890	78.90%
OATP1B3 inhibitior	+	0.9165	91.65%
MATE1 inhibitior	-	0.5400	54.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.8872	88.72%
P-glycoprotein inhibitior	-	0.7563	75.63%
P-glycoprotein substrate	-	0.7874	78.74%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.7912	79.12%
CYP2D6 substrate	-	0.6666	66.66%
CYP3A4 inhibition	-	0.6475	64.75%
CYP2C9 inhibition	+	0.8283	82.83%
CYP2C19 inhibition	+	0.7251	72.51%
CYP2D6 inhibition	-	0.6737	67.37%
CYP1A2 inhibition	+	0.7482	74.82%
CYP2C8 inhibition	+	0.7001	70.01%
CYP inhibitory promiscuity	+	0.8987	89.87%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.6929	69.29%
Carcinogenicity (trinary)	Non-required	0.6681	66.81%
Eye corrosion	-	0.9691	96.91%
Eye irritation	-	0.7616	76.16%
Skin irritation	-	0.7151	71.51%
Skin corrosion	-	0.7994	79.94%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7572	75.72%
Micronuclear	-	0.7400	74.00%
Hepatotoxicity	+	0.5783	57.83%
skin sensitisation	-	0.6202	62.02%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	-	0.5444	54.44%
Mitochondrial toxicity	-	0.5625	56.25%
Nephrotoxicity	-	0.7108	71.08%
Acute Oral Toxicity (c)	III	0.5718	57.18%
Estrogen receptor binding	+	0.9054	90.54%
Androgen receptor binding	+	0.7476	74.76%
Thyroid receptor binding	+	0.7223	72.23%
Glucocorticoid receptor binding	+	0.8569	85.69%
Aromatase binding	+	0.6962	69.62%
PPAR gamma	+	0.8976	89.76%
Honey bee toxicity	-	0.9308	93.08%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.6551	65.51%
Fish aquatic toxicity	+	0.9949	99.49%

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	97.51%	91.11%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	93.35%	95.17%
CHEMBL2581	P07339	Cathepsin D	92.80%	98.95%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	92.06%	96.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.04%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	90.80%	94.73%
CHEMBL3194	P02766	Transthyretin	88.30%	90.71%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	87.10%	97.21%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.28%	94.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.12%	96.09%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	81.77%	89.34%
CHEMBL4208	P20618	Proteasome component C5	81.30%	90.00%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	80.42%	89.62%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139585800
• LOTUS: LTS0131980
• wikiData: Q77492053