Juniperoside II

Details

• Internal ID: a6eab495-88e1-49ec-baf3-bc7ba7def700
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
• IUPAC Name: (2S,3R,4S,5S,6R)-2-[2-[(1R)-1-hydroxyethyl]-3-methylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): CC1=C(C(=CC=C1)OC2C(C(C(C(O2)CO)O)O)O)C(C)O
• SMILES (Isomeric): CC1=C(C(=CC=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)[C@@H](C)O
• InChI: InChI=1S/C15H22O7/c1-7-4-3-5-9(11(7)8(2)17)21-15-14(20)13(19)12(18)10(6-16)22-15/h3-5,8,10,12-20H,6H2,1-2H3/t8-,10-,12-,13+,14-,15-/m1/s1
• InChI Key: DZPBFYBMFYHZSM-FBAQFCGOSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₇
• Molecular Weight: 314.33 g/mol
• Exact Mass: 314.13655304 g/mol
• Topological Polar Surface Area (TPSA): 120.00 Ų
• XlogP: -0.50
• Atomic LogP (AlogP): -0.77
• H-Bond Acceptor: 7
• H-Bond Donor: 5
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.7839	78.39%
Caco-2	-	0.7768	77.68%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.7714	77.14%
Subcellular localzation	Mitochondria	0.7025	70.25%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9347	93.47%
OATP1B3 inhibitior	+	0.9510	95.10%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.9607	96.07%
P-glycoprotein inhibitior	-	0.9246	92.46%
P-glycoprotein substrate	-	0.9031	90.31%
CYP3A4 substrate	+	0.5119	51.19%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8250	82.50%
CYP3A4 inhibition	-	0.8456	84.56%
CYP2C9 inhibition	-	0.8571	85.71%
CYP2C19 inhibition	-	0.8767	87.67%
CYP2D6 inhibition	-	0.9261	92.61%
CYP1A2 inhibition	-	0.8523	85.23%
CYP2C8 inhibition	-	0.7970	79.70%
CYP inhibitory promiscuity	-	0.6493	64.93%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.7255	72.55%
Eye corrosion	-	0.9906	99.06%
Eye irritation	-	0.9671	96.71%
Skin irritation	-	0.8510	85.10%
Skin corrosion	-	0.9584	95.84%
Ames mutagenesis	-	0.7154	71.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.4741	47.41%
Micronuclear	-	0.5582	55.82%
Hepatotoxicity	-	0.7726	77.26%
skin sensitisation	-	0.8457	84.57%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.5222	52.22%
Mitochondrial toxicity	-	0.8125	81.25%
Nephrotoxicity	-	0.7742	77.42%
Acute Oral Toxicity (c)	III	0.7687	76.87%
Estrogen receptor binding	-	0.7775	77.75%
Androgen receptor binding	-	0.6839	68.39%
Thyroid receptor binding	-	0.5180	51.80%
Glucocorticoid receptor binding	-	0.7416	74.16%
Aromatase binding	-	0.5897	58.97%
PPAR gamma	-	0.5000	50.00%
Honey bee toxicity	-	0.9108	91.08%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.7800	78.00%
Fish aquatic toxicity	-	0.3828	38.28%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.63%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.26%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	92.06%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.95%	91.11%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.37%	96.00%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	87.78%	89.62%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.48%	86.33%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.87%	93.56%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.83%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.07%	95.89%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.24%	94.00%

Plants that contains it

• Juniperus occidentalis

Cross-Links

• PubChem: 10979937
• NPASS: NPC175224
• LOTUS: LTS0222686
• wikiData: Q104991931