Jiangrine D

Details

• Internal ID: 5792e560-8704-4f61-94bf-446fb7890c72
• Taxonomy: Benzenoids > Phenols > 1-hydroxy-2-unsubstituted benzenoids
• IUPAC Name: 5-[(1S,2R)-2,3-dihydroxy-1-methoxypropyl]-1-[2-(4-hydroxyphenyl)ethyl]pyrrole-2-carbaldehyde
• InChI: InChI=1S/C17H21NO5/c1-23-17(16(22)11-20)15-7-4-13(10-19)18(15)9-8-12-2-5-14(21)6-3-12/h2-7,10,16-17,20-22H,8-9,11H2,1H3/t16-,17+/m1/s1
• InChI Key: BRXGBJMQZQFKJV-SJORKVTESA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₁NO₅
• Molecular Weight: 319.40 g/mol
• Exact Mass: 319.14197277 g/mol
• Topological Polar Surface Area (TPSA): 91.90 Ų
• XlogP: 0.40
• Atomic LogP (AlogP): 1.29
• H-Bond Acceptor: 6
• H-Bond Donor: 3
• Rotatable Bonds: 8

Synonyms

• CHEMBL3357676

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8957	89.57%
Caco-2	+	0.4918	49.18%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.8429	84.29%
Subcellular localzation	Mitochondria	0.6904	69.04%
OATP2B1 inhibitior	-	0.8562	85.62%
OATP1B1 inhibitior	+	0.8195	81.95%
OATP1B3 inhibitior	+	0.9457	94.57%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	-	0.5229	52.29%
P-glycoprotein inhibitior	-	0.7467	74.67%
P-glycoprotein substrate	-	0.5112	51.12%
CYP3A4 substrate	+	0.5697	56.97%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8165	81.65%
CYP3A4 inhibition	-	0.8282	82.82%
CYP2C9 inhibition	-	0.6998	69.98%
CYP2C19 inhibition	-	0.7799	77.99%
CYP2D6 inhibition	-	0.8476	84.76%
CYP1A2 inhibition	-	0.6226	62.26%
CYP2C8 inhibition	-	0.6109	61.09%
CYP inhibitory promiscuity	-	0.8069	80.69%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Non-required	0.5932	59.32%
Eye corrosion	-	0.9877	98.77%
Eye irritation	-	0.9579	95.79%
Skin irritation	-	0.7834	78.34%
Skin corrosion	-	0.9342	93.42%
Ames mutagenesis	-	0.6508	65.08%
Human Ether-a-go-go-Related Gene inhibition	-	0.6064	60.64%
Micronuclear	+	0.6500	65.00%
Hepatotoxicity	-	0.8500	85.00%
skin sensitisation	-	0.8805	88.05%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.8000	80.00%
Nephrotoxicity	-	0.8209	82.09%
Acute Oral Toxicity (c)	III	0.7035	70.35%
Estrogen receptor binding	+	0.7810	78.10%
Androgen receptor binding	+	0.7231	72.31%
Thyroid receptor binding	+	0.5529	55.29%
Glucocorticoid receptor binding	+	0.6130	61.30%
Aromatase binding	+	0.5897	58.97%
PPAR gamma	+	0.5873	58.73%
Honey bee toxicity	-	0.8319	83.19%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.7200	72.00%
Fish aquatic toxicity	-	0.9393	93.93%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.63%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.24%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.35%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.20%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.33%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.92%	94.45%
CHEMBL3820	P35557	Hexokinase type IV	85.92%	91.96%
CHEMBL233	P35372	Mu opioid receptor	85.88%	97.93%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.50%	95.50%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.39%	95.89%
CHEMBL4208	P20618	Proteasome component C5	84.19%	90.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.98%	100.00%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	80.34%	91.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 118722355
• LOTUS: LTS0101349
• wikiData: Q77512979