Foliasalacioside E2

Details

• Internal ID: e21d1cdd-3ba0-4453-a027-42086cef8dba
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides
• IUPAC Name: (2R,3R,4S,5S,6R)-2-[(2R)-4-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]butan-2-yl]oxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol
• SMILES (Canonical): CC1=C(C(CC(C1)O)(C)C)CCC(C)OC2C(C(C(C(O2)COC3C(C(C(CO3)O)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](CO3)O)O)O)O)O)O
• InChI: InChI=1S/C24H42O11/c1-11-7-13(25)8-24(3,4)14(11)6-5-12(2)34-23-21(31)19(29)18(28)16(35-23)10-33-22-20(30)17(27)15(26)9-32-22/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: FPTKMDRCLRQTLK-YEYMAEABSA-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: -1.80
• Atomic LogP (AlogP): -1.07
• H-Bond Acceptor: 11
• H-Bond Donor: 7
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5303	53.03%
Caco-2	-	0.8382	83.82%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.8330	83.30%
OATP2B1 inhibitior	-	0.7165	71.65%
OATP1B1 inhibitior	+	0.8822	88.22%
OATP1B3 inhibitior	+	0.8051	80.51%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.6142	61.42%
P-glycoprotein inhibitior	-	0.6400	64.00%
P-glycoprotein substrate	-	0.5273	52.73%
CYP3A4 substrate	+	0.6677	66.77%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8321	83.21%
CYP3A4 inhibition	-	0.9601	96.01%
CYP2C9 inhibition	-	0.8522	85.22%
CYP2C19 inhibition	-	0.8573	85.73%
CYP2D6 inhibition	-	0.9420	94.20%
CYP1A2 inhibition	-	0.9136	91.36%
CYP2C8 inhibition	-	0.6695	66.95%
CYP inhibitory promiscuity	-	0.9548	95.48%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.6614	66.14%
Eye corrosion	-	0.9895	98.95%
Eye irritation	-	0.9279	92.79%
Skin irritation	-	0.6980	69.80%
Skin corrosion	-	0.9556	95.56%
Ames mutagenesis	+	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6569	65.69%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	-	0.7840	78.40%
skin sensitisation	-	0.8470	84.70%
Respiratory toxicity	-	0.6111	61.11%
Reproductive toxicity	+	0.6444	64.44%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	-	0.8500	85.00%
Acute Oral Toxicity (c)	III	0.6305	63.05%
Estrogen receptor binding	+	0.5551	55.51%
Androgen receptor binding	-	0.5359	53.59%
Thyroid receptor binding	+	0.5188	51.88%
Glucocorticoid receptor binding	-	0.5159	51.59%
Aromatase binding	+	0.6534	65.34%
PPAR gamma	+	0.5599	55.99%
Honey bee toxicity	-	0.8183	81.83%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.6650	66.50%
Fish aquatic toxicity	+	0.9390	93.90%

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	98.26%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.85%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	94.74%	95.93%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.07%	97.25%
CHEMBL2581	P07339	Cathepsin D	91.74%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.72%	97.09%
CHEMBL3401	O75469	Pregnane X receptor	88.32%	94.73%
CHEMBL1937	Q92769	Histone deacetylase 2	86.74%	94.75%
CHEMBL2179	P04062	Beta-glucocerebrosidase	85.21%	85.31%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.68%	96.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.20%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.03%	95.89%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.46%	93.56%
CHEMBL1914	P06276	Butyrylcholinesterase	80.49%	95.00%

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: 101843546
• NPASS: NPC100127
• LOTUS: LTS0154541
• wikiData: Q104999383