Spiromastol D

Details

• Internal ID: a864fa05-48e9-4ba7-b010-5a8b7c0bd019
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Diphenylethers
• IUPAC Name: 2-(2,4-dihydroxy-6-propylphenoxy)-4-hydroxy-6-propylbenzoic acid
• InChI: InChI=1S/C19H22O6/c1-3-5-11-7-14(21)10-16(17(11)19(23)24)25-18-12(6-4-2)8-13(20)9-15(18)22/h7-10,20-22H,3-6H2,1-2H3,(H,23,24)
• InChI Key: XFSDWNFDWVNEFS-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₂O₆
• Molecular Weight: 346.40 g/mol
• Exact Mass: 346.14163842 g/mol
• Topological Polar Surface Area (TPSA): 107.00 Ų
• XlogP: 4.60
• Atomic LogP (AlogP): 4.20
• 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	+	0.8870	88.70%
Caco-2	+	0.7272	72.72%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.8565	85.65%
OATP2B1 inhibitior	-	0.5620	56.20%
OATP1B1 inhibitior	+	0.9115	91.15%
OATP1B3 inhibitior	+	0.9189	91.89%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.7877	78.77%
P-glycoprotein inhibitior	-	0.7006	70.06%
P-glycoprotein substrate	-	0.8746	87.46%
CYP3A4 substrate	-	0.5787	57.87%
CYP2C9 substrate	-	0.6117	61.17%
CYP2D6 substrate	-	0.8902	89.02%
CYP3A4 inhibition	-	0.7547	75.47%
CYP2C9 inhibition	+	0.8442	84.42%
CYP2C19 inhibition	+	0.5833	58.33%
CYP2D6 inhibition	-	0.7705	77.05%
CYP1A2 inhibition	+	0.6866	68.66%
CYP2C8 inhibition	+	0.6463	64.63%
CYP inhibitory promiscuity	+	0.6618	66.18%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7923	79.23%
Carcinogenicity (trinary)	Non-required	0.7130	71.30%
Eye corrosion	-	0.9828	98.28%
Eye irritation	+	0.7452	74.52%
Skin irritation	-	0.7382	73.82%
Skin corrosion	-	0.8433	84.33%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7114	71.14%
Micronuclear	-	0.6541	65.41%
Hepatotoxicity	+	0.5033	50.33%
skin sensitisation	-	0.7383	73.83%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	-	0.5222	52.22%
Mitochondrial toxicity	-	0.6000	60.00%
Nephrotoxicity	+	0.6612	66.12%
Acute Oral Toxicity (c)	III	0.6633	66.33%
Estrogen receptor binding	+	0.8085	80.85%
Androgen receptor binding	+	0.5807	58.07%
Thyroid receptor binding	-	0.5347	53.47%
Glucocorticoid receptor binding	+	0.6811	68.11%
Aromatase binding	+	0.7098	70.98%
PPAR gamma	+	0.8432	84.32%
Honey bee toxicity	-	0.9401	94.01%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	+	0.9931	99.31%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.94%	96.09%
CHEMBL2581	P07339	Cathepsin D	93.40%	98.95%
CHEMBL3194	P02766	Transthyretin	92.63%	90.71%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	91.93%	96.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.64%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.61%	86.33%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	89.46%	97.21%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	89.09%	95.17%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	86.36%	94.42%
CHEMBL4208	P20618	Proteasome component C5	85.82%	90.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.76%	91.11%
CHEMBL2535	P11166	Glucose transporter	82.67%	98.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.33%	95.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.25%	90.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139586751
• LOTUS: LTS0130932
• wikiData: Q77513593