Foliachinenoside G

Details

• Internal ID: 25c5f2b8-c329-4f67-8f37-4c4232db91c9
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides
• IUPAC Name: (5R)-5-[8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctyl]oxolan-2-one
• SMILES (Canonical): C1CC(=O)OC1CCCCCCCCOC2C(C(C(C(O2)CO)O)O)O
• SMILES (Isomeric): C1CC(=O)O[C@@H]1CCCCCCCCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
• InChI: InChI=1S/C18H32O8/c19-11-13-15(21)16(22)17(23)18(26-13)24-10-6-4-2-1-3-5-7-12-8-9-14(20)25-12/h12-13,15-19,21-23H,1-11H2/t12-,13-,15-,16+,17-,18-/m1/s1
• InChI Key: JIHQLTXNRUMMRM-IYTWNDGFSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₃₂O₈
• Molecular Weight: 376.40 g/mol
• Exact Mass: 376.20971797 g/mol
• Topological Polar Surface Area (TPSA): 126.00 Ų
• XlogP: 1.00
• Atomic LogP (AlogP): 0.24
• H-Bond Acceptor: 8
• H-Bond Donor: 4
• Rotatable Bonds: 11

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.8865	88.65%
Caco-2	-	0.8369	83.69%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.8773	87.73%
OATP2B1 inhibitior	-	0.8548	85.48%
OATP1B1 inhibitior	+	0.9069	90.69%
OATP1B3 inhibitior	+	0.9557	95.57%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.8602	86.02%
P-glycoprotein inhibitior	-	0.7983	79.83%
P-glycoprotein substrate	-	0.9407	94.07%
CYP3A4 substrate	+	0.5638	56.38%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8814	88.14%
CYP3A4 inhibition	-	0.9733	97.33%
CYP2C9 inhibition	-	0.9032	90.32%
CYP2C19 inhibition	-	0.8743	87.43%
CYP2D6 inhibition	-	0.9305	93.05%
CYP1A2 inhibition	-	0.9120	91.20%
CYP2C8 inhibition	-	0.7922	79.22%
CYP inhibitory promiscuity	-	0.9449	94.49%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.7201	72.01%
Eye corrosion	-	0.9834	98.34%
Eye irritation	-	0.7349	73.49%
Skin irritation	-	0.8683	86.83%
Skin corrosion	-	0.9602	96.02%
Ames mutagenesis	-	0.6970	69.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.6943	69.43%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	-	0.7500	75.00%
skin sensitisation	-	0.9407	94.07%
Respiratory toxicity	-	0.7889	78.89%
Reproductive toxicity	-	0.6444	64.44%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	-	0.6346	63.46%
Acute Oral Toxicity (c)	IV	0.4790	47.90%
Estrogen receptor binding	-	0.8045	80.45%
Androgen receptor binding	-	0.6805	68.05%
Thyroid receptor binding	-	0.6378	63.78%
Glucocorticoid receptor binding	-	0.5997	59.97%
Aromatase binding	-	0.6033	60.33%
PPAR gamma	-	0.5835	58.35%
Honey bee toxicity	-	0.8799	87.99%
Biodegradation	+	0.6000	60.00%
Crustacea aquatic toxicity	-	0.6562	65.62%
Fish aquatic toxicity	-	0.7090	70.90%

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	97.55%	91.11%
CHEMBL220	P22303	Acetylcholinesterase	91.61%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.32%	97.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.70%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.52%	96.09%
CHEMBL2581	P07339	Cathepsin D	84.66%	98.95%
CHEMBL5255	O00206	Toll-like receptor 4	84.18%	92.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.64%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.55%	95.56%
CHEMBL1977	P11473	Vitamin D receptor	81.21%	99.43%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.15%	95.89%

Plants that contains it

• Adenopeltis serrata
• Bituminaria bituminosa
• Centaurea seridis
• Chrozophora tinctoria
• Cneorum pulverulentum
• Dalbergia stipulacea
• Delphinium ajacis
• Elaeagnus commutata
• Eucalyptus flocktoniae
• Flindersia brayleyana
• Heracleum sphondylium
• Jungermannia obovata
• Kummerowia striata
• Mascarenhasia arborescens
• Meconopsis napaulensis
• Merremia umbellata
• Millettia conraui
• Palafoxia rosea
• Pedicularis condensata
• Perityle vaseyi
• Phoebe formosana
• Piloselloides hirsuta
• Plectranthus garckeanus
• Porella swartziana
• Quercus mongolica
• Rheum webbianum
• Salacia chinensis
• Salvia coulteri
• Satureja cuneifolia
• Senecio flavus
• Sida cordifolia
• Solanum sisymbriifolium
• Thymbra spicata
• Turraeanthus mannii

Cross-Links

• PubChem: 53493975
• NPASS: NPC145876
• LOTUS: LTS0085597
• wikiData: Q105129063