Foliasalacioside E3

Details

• Internal ID: 3ceee1e2-2e9a-4d1f-9d4d-37966cb00678
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides
• IUPAC Name: (2R,3S,4S,5R,6R)-2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(2R)-4-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]butan-2-yl]oxyoxane-3,4,5-triol
• SMILES (Canonical): CC1=C(C(CC(C1)O)(C)C)CCC(C)OC2C(C(C(C(O2)COC3C(C(C(O3)CO)O)O)O)O)O
• SMILES (Isomeric): CC1=C(C(C[C@H](C1)O)(C)C)CC[C@@H](C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H](O3)CO)O)O)O)O)O
• InChI: InChI=1S/C24H42O11/c1-11-7-13(26)8-24(3,4)14(11)6-5-12(2)33-23-21(31)19(29)18(28)16(35-23)10-32-22-20(30)17(27)15(9-25)34-22/h12-13,15-23,25-31H,5-10H2,1-4H3/t12-,13+,15+,16-,17+,18-,19+,20-,21-,22-,23-/m1/s1
• InChI Key: YJLYBYZPMFKXAS-VJQYVDPNSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₄₂O₁₁
• Molecular Weight: 506.60 g/mol
• Exact Mass: 506.27271215 g/mol
• Topological Polar Surface Area (TPSA): 179.00 Ų
• XlogP: -1.30
• Atomic LogP (AlogP): -1.07
• H-Bond Acceptor: 11
• H-Bond Donor: 7
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5000	50.00%
Caco-2	-	0.8405	84.05%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.8000	80.00%
Subcellular localzation	Mitochondria	0.7982	79.82%
OATP2B1 inhibitior	-	0.7189	71.89%
OATP1B1 inhibitior	+	0.8807	88.07%
OATP1B3 inhibitior	+	0.8939	89.39%
MATE1 inhibitior	-	0.9812	98.12%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	-	0.7208	72.08%
P-glycoprotein inhibitior	-	0.6400	64.00%
P-glycoprotein substrate	-	0.6538	65.38%
CYP3A4 substrate	+	0.6448	64.48%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8388	83.88%
CYP3A4 inhibition	-	0.9193	91.93%
CYP2C9 inhibition	-	0.8462	84.62%
CYP2C19 inhibition	-	0.8890	88.90%
CYP2D6 inhibition	-	0.9266	92.66%
CYP1A2 inhibition	-	0.9094	90.94%
CYP2C8 inhibition	-	0.7091	70.91%
CYP inhibitory promiscuity	-	0.9094	90.94%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.6160	61.60%
Eye corrosion	-	0.9896	98.96%
Eye irritation	-	0.9305	93.05%
Skin irritation	-	0.6394	63.94%
Skin corrosion	-	0.9487	94.87%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3609	36.09%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	-	0.7975	79.75%
skin sensitisation	-	0.8819	88.19%
Respiratory toxicity	-	0.6778	67.78%
Reproductive toxicity	+	0.6444	64.44%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	-	0.5508	55.08%
Acute Oral Toxicity (c)	I	0.4491	44.91%
Estrogen receptor binding	+	0.5657	56.57%
Androgen receptor binding	-	0.4900	49.00%
Thyroid receptor binding	+	0.5232	52.32%
Glucocorticoid receptor binding	-	0.5075	50.75%
Aromatase binding	+	0.6794	67.94%
PPAR gamma	+	0.5172	51.72%
Honey bee toxicity	-	0.8294	82.94%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.6650	66.50%
Fish aquatic toxicity	+	0.9180	91.80%

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	98.03%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.77%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	92.44%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.71%	97.09%
CHEMBL2581	P07339	Cathepsin D	89.97%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.81%	97.25%
CHEMBL220	P22303	Acetylcholinesterase	89.15%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	88.31%	94.73%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.56%	96.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.87%	93.56%
CHEMBL1937	Q92769	Histone deacetylase 2	85.26%	94.75%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.03%	95.89%
CHEMBL2996	Q05655	Protein kinase C delta	83.93%	97.79%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.30%	94.45%
CHEMBL3437	Q16853	Amine oxidase, copper containing	82.16%	94.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.72%	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: 101843547
• NPASS: NPC1890
• LOTUS: LTS0075920
• wikiData: Q105349340