Jbir-38

Details

• Internal ID: a39b4fb3-8d84-466b-be86-76aa66c19847
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
• IUPAC Name: 2-(hydroxymethyl)-6-[5-hydroxy-2-(2-methylbut-3-en-2-yl)phenoxy]oxane-3,4,5-triol
• InChI: InChI=1S/C17H24O7/c1-4-17(2,3)10-6-5-9(19)7-11(10)23-16-15(22)14(21)13(20)12(8-18)24-16/h4-7,12-16,18-22H,1,8H2,2-3H3
• InChI Key: AVKGHKXHQUDYQS-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₄O₇
• Molecular Weight: 340.40 g/mol
• Exact Mass: 340.15220310 g/mol
• Topological Polar Surface Area (TPSA): 120.00 Ų
• XlogP: 1.10
• Atomic LogP (AlogP): 0.03
• H-Bond Acceptor: 7
• H-Bond Donor: 5
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5784	57.84%
Caco-2	-	0.6614	66.14%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.7857	78.57%
Subcellular localzation	Mitochondria	0.7659	76.59%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8828	88.28%
OATP1B3 inhibitior	+	0.9592	95.92%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9447	94.47%
P-glycoprotein inhibitior	-	0.8798	87.98%
P-glycoprotein substrate	-	0.8975	89.75%
CYP3A4 substrate	+	0.5339	53.39%
CYP2C9 substrate	-	0.8070	80.70%
CYP2D6 substrate	-	0.8276	82.76%
CYP3A4 inhibition	-	0.5762	57.62%
CYP2C9 inhibition	-	0.6917	69.17%
CYP2C19 inhibition	-	0.7134	71.34%
CYP2D6 inhibition	-	0.9067	90.67%
CYP1A2 inhibition	-	0.6861	68.61%
CYP2C8 inhibition	+	0.6011	60.11%
CYP inhibitory promiscuity	-	0.6096	60.96%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6883	68.83%
Eye corrosion	-	0.9892	98.92%
Eye irritation	-	0.8793	87.93%
Skin irritation	-	0.8259	82.59%
Skin corrosion	-	0.8947	89.47%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4298	42.98%
Micronuclear	-	0.6041	60.41%
Hepatotoxicity	-	0.7466	74.66%
skin sensitisation	-	0.7219	72.19%
Respiratory toxicity	-	0.7000	70.00%
Reproductive toxicity	+	0.6000	60.00%
Mitochondrial toxicity	-	0.7250	72.50%
Nephrotoxicity	-	0.6889	68.89%
Acute Oral Toxicity (c)	III	0.7202	72.02%
Estrogen receptor binding	-	0.5681	56.81%
Androgen receptor binding	-	0.5526	55.26%
Thyroid receptor binding	+	0.6566	65.66%
Glucocorticoid receptor binding	-	0.6036	60.36%
Aromatase binding	+	0.5317	53.17%
PPAR gamma	+	0.5398	53.98%
Honey bee toxicity	-	0.8070	80.70%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.9246	92.46%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.51%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	95.25%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.22%	96.09%
CHEMBL2581	P07339	Cathepsin D	93.12%	98.95%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	90.67%	89.62%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.10%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.43%	99.17%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	89.42%	83.57%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.68%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.47%	95.89%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	84.57%	85.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.44%	95.89%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.14%	94.00%
CHEMBL3714130	P46095	G-protein coupled receptor 6	80.12%	97.36%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.02%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139588481
• LOTUS: LTS0170605
• wikiData: Q103816467