Pulicatin A

Details

• Internal ID: 41e510f3-f701-420c-8a5c-18575ff73eef
• Taxonomy: Benzenoids > Phenols > 1-hydroxy-4-unsubstituted benzenoids
• IUPAC Name: 2-[(4R,5S)-4-(hydroxymethyl)-5-methyl-4,5-dihydro-1,3-thiazol-2-yl]phenol
• InChI: InChI=1S/C11H13NO2S/c1-7-9(6-13)12-11(15-7)8-4-2-3-5-10(8)14/h2-5,7,9,13-14H,6H2,1H3/t7-,9+/m0/s1
• InChI Key: ZVWPMYHMXUXIMC-IONNQARKSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₃NO₂S
• Molecular Weight: 223.29 g/mol
• Exact Mass: 223.06669983 g/mol
• Topological Polar Surface Area (TPSA): 78.10 Ų
• XlogP: 1.40
• Atomic LogP (AlogP): 1.64
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

• CHEMBL1651095
• CHEBI:70584
• SCHEMBL15412524
• BDBM50335603
• Q27138916

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9951	99.51%
Caco-2	+	0.5102	51.02%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.8166	81.66%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9006	90.06%
OATP1B3 inhibitior	+	0.9389	93.89%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.8762	87.62%
P-glycoprotein inhibitior	-	0.9743	97.43%
P-glycoprotein substrate	-	0.8586	85.86%
CYP3A4 substrate	-	0.5610	56.10%
CYP2C9 substrate	-	0.7977	79.77%
CYP2D6 substrate	-	0.8455	84.55%
CYP3A4 inhibition	-	0.6174	61.74%
CYP2C9 inhibition	+	0.5236	52.36%
CYP2C19 inhibition	+	0.5717	57.17%
CYP2D6 inhibition	-	0.8234	82.34%
CYP1A2 inhibition	+	0.8143	81.43%
CYP2C8 inhibition	-	0.6503	65.03%
CYP inhibitory promiscuity	+	0.7912	79.12%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8508	85.08%
Carcinogenicity (trinary)	Non-required	0.6777	67.77%
Eye corrosion	-	0.9809	98.09%
Eye irritation	+	0.5493	54.93%
Skin irritation	-	0.7362	73.62%
Skin corrosion	-	0.8685	86.85%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7077	70.77%
Micronuclear	+	0.5400	54.00%
Hepatotoxicity	-	0.5394	53.94%
skin sensitisation	-	0.6907	69.07%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.6444	64.44%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	-	0.5723	57.23%
Acute Oral Toxicity (c)	III	0.6177	61.77%
Estrogen receptor binding	-	0.6499	64.99%
Androgen receptor binding	-	0.5218	52.18%
Thyroid receptor binding	-	0.5727	57.27%
Glucocorticoid receptor binding	-	0.6803	68.03%
Aromatase binding	-	0.8282	82.82%
PPAR gamma	+	0.7060	70.60%
Honey bee toxicity	-	0.9695	96.95%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	-	0.5081	50.81%

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL1833	P41595	Serotonin 2b (5-HT2b) receptor	620 nM; 400 nM; 130 nM	Ki; Ki; Ki	via Super-PRED; via Super-PRED; via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.87%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.45%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.49%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.66%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	83.57%	91.49%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	80.94%	83.57%
CHEMBL2093869	P05106	Integrin alpha-IIb/beta-3	80.56%	95.42%
CHEMBL3492	P49721	Proteasome Macropain subunit	80.09%	90.24%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 136020617
• LOTUS: LTS0213015
• wikiData: Q27138916