Jiangrine A

Details

• Internal ID: 1e8b2698-c65d-4d0e-bfd0-2560706fab5c
• Taxonomy: Benzenoids > Phenols > 1-hydroxy-2-unsubstituted benzenoids
• IUPAC Name: 1-[2-(4-hydroxyphenyl)ethyl]-5-[(1S,2R)-1,2,3-trihydroxypropyl]pyrrole-2-carbaldehyde
• InChI: InChI=1S/C16H19NO5/c18-9-12-3-6-14(16(22)15(21)10-19)17(12)8-7-11-1-4-13(20)5-2-11/h1-6,9,15-16,19-22H,7-8,10H2/t15-,16+/m1/s1
• InChI Key: OFBWCUWERYAJIG-CVEARBPZSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₉NO₅
• Molecular Weight: 305.32 g/mol
• Exact Mass: 305.12632271 g/mol
• Topological Polar Surface Area (TPSA): 103.00 Ų
• XlogP: -0.10
• Atomic LogP (AlogP): 0.64
• H-Bond Acceptor: 6
• H-Bond Donor: 4
• Rotatable Bonds: 7

Synonyms

• CHEMBL3357673

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8242	82.42%
Caco-2	-	0.6886	68.86%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.7714	77.14%
Subcellular localzation	Mitochondria	0.4139	41.39%
OATP2B1 inhibitior	-	0.8570	85.70%
OATP1B1 inhibitior	+	0.8677	86.77%
OATP1B3 inhibitior	+	0.9414	94.14%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.5933	59.33%
P-glycoprotein inhibitior	-	0.8837	88.37%
P-glycoprotein substrate	-	0.6316	63.16%
CYP3A4 substrate	+	0.5190	51.90%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8122	81.22%
CYP3A4 inhibition	-	0.9567	95.67%
CYP2C9 inhibition	-	0.8389	83.89%
CYP2C19 inhibition	-	0.9396	93.96%
CYP2D6 inhibition	-	0.9143	91.43%
CYP1A2 inhibition	-	0.6845	68.45%
CYP2C8 inhibition	-	0.7247	72.47%
CYP inhibitory promiscuity	-	0.8966	89.66%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.6172	61.72%
Eye corrosion	-	0.9879	98.79%
Eye irritation	-	0.9110	91.10%
Skin irritation	-	0.7606	76.06%
Skin corrosion	-	0.9251	92.51%
Ames mutagenesis	-	0.6908	69.08%
Human Ether-a-go-go-Related Gene inhibition	-	0.7112	71.12%
Micronuclear	+	0.8000	80.00%
Hepatotoxicity	-	0.7696	76.96%
skin sensitisation	-	0.8654	86.54%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.8625	86.25%
Nephrotoxicity	-	0.8862	88.62%
Acute Oral Toxicity (c)	III	0.6453	64.53%
Estrogen receptor binding	+	0.7871	78.71%
Androgen receptor binding	+	0.6789	67.89%
Thyroid receptor binding	+	0.5966	59.66%
Glucocorticoid receptor binding	+	0.6798	67.98%
Aromatase binding	+	0.6949	69.49%
PPAR gamma	+	0.7393	73.93%
Honey bee toxicity	-	0.8765	87.65%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.7600	76.00%
Fish aquatic toxicity	-	0.9081	90.81%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.86%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.91%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.70%	95.56%
CHEMBL233	P35372	Mu opioid receptor	90.41%	97.93%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.21%	86.33%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	86.07%	91.71%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.57%	94.45%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	84.77%	94.62%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.64%	99.17%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.42%	95.89%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	83.24%	96.37%
CHEMBL4208	P20618	Proteasome component C5	82.30%	90.00%
CHEMBL3891	P07384	Calpain 1	80.88%	93.04%
CHEMBL5805	Q9NR97	Toll-like receptor 8	80.84%	96.25%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101893591
• LOTUS: LTS0017109
• wikiData: Q75069177