Tichocarpol B

Details

• Internal ID: 7ffbbc24-1024-4984-b4de-df54dbd69c44
• Taxonomy: Phenylpropanoids and polyketides > Phenylpropanoic acids
• IUPAC Name: (2R)-3-(3,4-dihydroxyphenyl)-2-sulfooxypropanoic acid
• InChI: InChI=1S/C9H10O8S/c10-6-2-1-5(3-7(6)11)4-8(9(12)13)17-18(14,15)16/h1-3,8,10-11H,4H2,(H,12,13)(H,14,15,16)/t8-/m1/s1
• InChI Key: NVEAHDYLAANZEW-MRVPVSSYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₀O₈S
• Molecular Weight: 278.24 g/mol
• Exact Mass: 278.00963845 g/mol
• Topological Polar Surface Area (TPSA): 150.00 Ų
• XlogP: -0.60
• Atomic LogP (AlogP): -0.09
• H-Bond Acceptor: 6
• H-Bond Donor: 4
• Rotatable Bonds: 5

Synonyms

• (2R)-3-(3,4-dihydroxyphenyl)-2-sulfooxypropanoic acid

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.5637	56.37%
Caco-2	-	0.9526	95.26%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7456	74.56%
OATP2B1 inhibitior	-	0.8600	86.00%
OATP1B1 inhibitior	+	0.9610	96.10%
OATP1B3 inhibitior	+	0.9413	94.13%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.9533	95.33%
P-glycoprotein inhibitior	-	0.9815	98.15%
P-glycoprotein substrate	-	0.9679	96.79%
CYP3A4 substrate	-	0.6396	63.96%
CYP2C9 substrate	+	0.5969	59.69%
CYP2D6 substrate	-	0.8313	83.13%
CYP3A4 inhibition	-	0.9800	98.00%
CYP2C9 inhibition	-	0.8344	83.44%
CYP2C19 inhibition	-	0.8543	85.43%
CYP2D6 inhibition	-	0.9171	91.71%
CYP1A2 inhibition	-	0.7434	74.34%
CYP2C8 inhibition	-	0.8532	85.32%
CYP inhibitory promiscuity	-	0.9698	96.98%
UGT catelyzed	+	0.6362	63.62%
Carcinogenicity (binary)	+	0.5812	58.12%
Carcinogenicity (trinary)	Non-required	0.6697	66.97%
Eye corrosion	-	0.8343	83.43%
Eye irritation	+	0.7948	79.48%
Skin irritation	-	0.7341	73.41%
Skin corrosion	-	0.6448	64.48%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8314	83.14%
Micronuclear	+	0.8118	81.18%
Hepatotoxicity	-	0.5974	59.74%
skin sensitisation	-	0.7511	75.11%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	+	0.5111	51.11%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	-	0.8904	89.04%
Acute Oral Toxicity (c)	III	0.7071	70.71%
Estrogen receptor binding	-	0.8133	81.33%
Androgen receptor binding	+	0.7273	72.73%
Thyroid receptor binding	-	0.8633	86.33%
Glucocorticoid receptor binding	-	0.7805	78.05%
Aromatase binding	-	0.8986	89.86%
PPAR gamma	-	0.7729	77.29%
Honey bee toxicity	-	0.7866	78.66%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.6950	69.50%
Fish aquatic toxicity	+	0.9853	98.53%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	93.52%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.16%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.13%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.28%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.53%	94.45%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	89.66%	99.15%
CHEMBL1951	P21397	Monoamine oxidase A	85.59%	91.49%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.14%	96.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.66%	99.17%
CHEMBL3492	P49721	Proteasome Macropain subunit	82.01%	90.24%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.25%	96.00%
CHEMBL3194	P02766	Transthyretin	81.15%	90.71%
CHEMBL1255126	O15151	Protein Mdm4	80.64%	90.20%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11414760
• LOTUS: LTS0044954
• wikiData: Q105186180