Spiromastol F

Details

• Internal ID: b5beea6b-ec8b-4c39-a4bb-9a2c9bb82706
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Diphenylethers
• IUPAC Name: 3-chloro-6-(2,4-dihydroxy-6-propylphenoxy)-4-hydroxy-2-propylbenzoic acid
• InChI: InChI=1S/C19H21ClO6/c1-3-5-10-7-11(21)8-14(23)18(10)26-15-9-13(22)17(20)12(6-4-2)16(15)19(24)25/h7-9,21-23H,3-6H2,1-2H3,(H,24,25)
• InChI Key: PIIGCNHACGUFBN-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₁ClO₆
• Molecular Weight: 380.80 g/mol
• Exact Mass: 380.1026661 g/mol
• Topological Polar Surface Area (TPSA): 107.00 Ų
• XlogP: 5.20
• Atomic LogP (AlogP): 4.85
• H-Bond Acceptor: 5
• H-Bond Donor: 4
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9113	91.13%
Caco-2	+	0.5720	57.20%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.8544	85.44%
OATP2B1 inhibitior	-	0.5621	56.21%
OATP1B1 inhibitior	+	0.8429	84.29%
OATP1B3 inhibitior	+	0.9027	90.27%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.9080	90.80%
P-glycoprotein inhibitior	-	0.6923	69.23%
P-glycoprotein substrate	-	0.8648	86.48%
CYP3A4 substrate	+	0.5205	52.05%
CYP2C9 substrate	-	0.6141	61.41%
CYP2D6 substrate	-	0.8954	89.54%
CYP3A4 inhibition	-	0.7968	79.68%
CYP2C9 inhibition	+	0.7807	78.07%
CYP2C19 inhibition	-	0.5582	55.82%
CYP2D6 inhibition	-	0.7779	77.79%
CYP1A2 inhibition	+	0.5260	52.60%
CYP2C8 inhibition	+	0.7536	75.36%
CYP inhibitory promiscuity	+	0.7335	73.35%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.7029	70.29%
Carcinogenicity (trinary)	Non-required	0.6376	63.76%
Eye corrosion	-	0.9839	98.39%
Eye irritation	-	0.6038	60.38%
Skin irritation	-	0.6908	69.08%
Skin corrosion	-	0.8717	87.17%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7583	75.83%
Micronuclear	-	0.6793	67.93%
Hepatotoxicity	+	0.5283	52.83%
skin sensitisation	-	0.7042	70.42%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	-	0.5000	50.00%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	+	0.6660	66.60%
Acute Oral Toxicity (c)	III	0.5277	52.77%
Estrogen receptor binding	+	0.8970	89.70%
Androgen receptor binding	+	0.6608	66.08%
Thyroid receptor binding	+	0.5930	59.30%
Glucocorticoid receptor binding	+	0.8640	86.40%
Aromatase binding	+	0.7703	77.03%
PPAR gamma	+	0.9288	92.88%
Honey bee toxicity	-	0.9136	91.36%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5934	59.34%
Fish aquatic toxicity	+	1.0000	100.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3194	P02766	Transthyretin	96.25%	90.71%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	95.43%	96.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.84%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.38%	91.11%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	92.06%	95.17%
CHEMBL2581	P07339	Cathepsin D	92.05%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.17%	96.09%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	90.86%	97.21%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.52%	99.17%
CHEMBL4208	P20618	Proteasome component C5	89.30%	90.00%
CHEMBL3401	O75469	Pregnane X receptor	87.50%	94.73%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	84.85%	83.57%
CHEMBL1929	P47989	Xanthine dehydrogenase	84.74%	96.12%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	83.03%	94.42%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.84%	94.45%
CHEMBL1811	P34995	Prostanoid EP1 receptor	82.01%	95.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.13%	95.56%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	80.07%	99.15%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139586475
• LOTUS: LTS0087645
• wikiData: Q104194827