Patriridoside G

Details

• Internal ID: f13855b6-0c57-4430-8cff-1ca09b05b689
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
• IUPAC Name: (2R,3R,4S,5S,6R)-2-[[(3aR,6aS)-6-methyl-3-methylidene-3a,4-dihydrocyclopenta[b]furan-6a-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• InChI: InChI=1S/C16H24O7/c1-8-6-22-16(9(2)3-4-10(8)16)7-21-15-14(20)13(19)12(18)11(5-17)23-15/h3,10-15,17-20H,1,4-7H2,2H3/t10-,11-,12-,13+,14-,15-,16-/m1/s1
• InChI Key: BXZYVDAASBLBQM-HQHBRHBDSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₄O₇
• Molecular Weight: 328.36 g/mol
• Exact Mass: 328.15220310 g/mol
• Topological Polar Surface Area (TPSA): 109.00 Ų
• XlogP: -1.60
• Atomic LogP (AlogP): -0.91
• H-Bond Acceptor: 7
• H-Bond Donor: 4
• Rotatable Bonds: 4

Synonyms

• (2R,3R,4S,5S,6R)-2-(((3aR,6aS)-6-methyl-3-methylidene-3a,4-dihydrocyclopenta(b)furan-6a-yl)methoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
• (2R,3R,4S,5S,6R)-2-[[(3aR,6aS)-6-methyl-3-methylidene-3a,4-dihydrocyclopenta[b]furan-6a-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• RefChem:170184
• CHEMBL2152445

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.4767	47.67%
Caco-2	-	0.8334	83.34%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.6728	67.28%
OATP2B1 inhibitior	-	0.8571	85.71%
OATP1B1 inhibitior	+	0.9015	90.15%
OATP1B3 inhibitior	+	0.9533	95.33%
MATE1 inhibitior	-	0.9812	98.12%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.8152	81.52%
P-glycoprotein inhibitior	-	0.8929	89.29%
P-glycoprotein substrate	-	0.8903	89.03%
CYP3A4 substrate	+	0.5716	57.16%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8309	83.09%
CYP3A4 inhibition	-	0.9700	97.00%
CYP2C9 inhibition	-	0.9089	90.89%
CYP2C19 inhibition	-	0.8514	85.14%
CYP2D6 inhibition	-	0.9327	93.27%
CYP1A2 inhibition	-	0.8531	85.31%
CYP2C8 inhibition	-	0.8386	83.86%
CYP inhibitory promiscuity	-	0.8841	88.41%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6435	64.35%
Eye corrosion	-	0.9874	98.74%
Eye irritation	-	0.9860	98.60%
Skin irritation	-	0.7342	73.42%
Skin corrosion	-	0.9423	94.23%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4605	46.05%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	-	0.7052	70.52%
skin sensitisation	-	0.8572	85.72%
Respiratory toxicity	-	0.6778	67.78%
Reproductive toxicity	+	0.6000	60.00%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	+	0.4687	46.87%
Acute Oral Toxicity (c)	III	0.4176	41.76%
Estrogen receptor binding	-	0.6429	64.29%
Androgen receptor binding	+	0.6155	61.55%
Thyroid receptor binding	+	0.5289	52.89%
Glucocorticoid receptor binding	-	0.5492	54.92%
Aromatase binding	+	0.7118	71.18%
PPAR gamma	+	0.6441	64.41%
Honey bee toxicity	-	0.8285	82.85%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.7050	70.50%
Fish aquatic toxicity	+	0.9066	90.66%

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	97.03%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.05%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	91.03%	94.73%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.01%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.33%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.05%	100.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.25%	94.00%
CHEMBL2581	P07339	Cathepsin D	81.69%	98.95%
CHEMBL3714130	P46095	G-protein coupled receptor 6	80.07%	97.36%

Plants that contains it

• Patrinia scabra

Cross-Links

• PubChem: 71460286
• NPASS: NPC470658
• ChEMBL: CHEMBL2152445