Spiromastol B

Details

• Internal ID: 796a5c33-cd93-4d58-bb23-fdac01f1aa1b
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Diphenylethers
• IUPAC Name: 2,4-dichloro-6-(2,4-dichloro-3-hydroxy-5-propylphenoxy)-5-propylbenzene-1,3-diol
• InChI: InChI=1S/C18H18Cl4O4/c1-3-5-8-7-10(13(21)15(23)11(8)19)26-18-9(6-4-2)12(20)16(24)14(22)17(18)25/h7,23-25H,3-6H2,1-2H3
• InChI Key: IVGIJJIHAODWKE-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₈Cl₄O₄
• Molecular Weight: 440.10 g/mol
• Exact Mass: 439.992970 g/mol
• Topological Polar Surface Area (TPSA): 69.90 Ų
• XlogP: 7.60
• Atomic LogP (AlogP): 7.11
• 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	+	0.5440	54.40%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.8077	80.77%
OATP2B1 inhibitior	-	0.5706	57.06%
OATP1B1 inhibitior	+	0.7714	77.14%
OATP1B3 inhibitior	+	0.9165	91.65%
MATE1 inhibitior	-	0.5400	54.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.7958	79.58%
P-glycoprotein inhibitior	-	0.7646	76.46%
P-glycoprotein substrate	-	0.8240	82.40%
CYP3A4 substrate	+	0.5053	50.53%
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	+	0.7571	75.71%
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	-	0.7372	73.72%
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	+	0.7485	74.85%
Micronuclear	-	0.7400	74.00%
Hepatotoxicity	+	0.5783	57.83%
skin sensitisation	-	0.6202	62.02%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	-	0.5444	54.44%
Mitochondrial toxicity	-	0.5625	56.25%
Nephrotoxicity	-	0.5954	59.54%
Acute Oral Toxicity (c)	III	0.5718	57.18%
Estrogen receptor binding	+	0.8619	86.19%
Androgen receptor binding	+	0.7342	73.42%
Thyroid receptor binding	+	0.6999	69.99%
Glucocorticoid receptor binding	+	0.8673	86.73%
Aromatase binding	+	0.6178	61.78%
PPAR gamma	+	0.8687	86.87%
Honey bee toxicity	-	0.9484	94.84%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.7251	72.51%
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	96.26%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.94%	86.33%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	92.13%	95.17%
CHEMBL2581	P07339	Cathepsin D	91.51%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	90.89%	94.73%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	89.42%	96.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.45%	96.09%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	86.16%	97.21%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	85.96%	89.34%
CHEMBL3194	P02766	Transthyretin	82.51%	90.71%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.55%	94.00%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	80.99%	89.62%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.74%	97.25%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.24%	99.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139587661
• LOTUS: LTS0075625
• wikiData: Q77571387