Foliasalacioside I

Details

• Internal ID: fa0b31f5-4d7b-4136-b857-a150883b8ef7
• 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-[(5R)-5-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(C(CC1)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@@H](CC1)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/c1-11-5-8-16(26)24(3,4)13(11)7-6-12(2)34-23-21(31)19(29)18(28)15(35-23)10-33-22-20(30)17(27)14(25)9-32-22/h12,14-23,25-31H,5-10H2,1-4H3/t12-,14+,15-,16-,17+,18-,19+,20-,21-,22+,23-/m1/s1
• InChI Key: YFLZJBSUUWZAOW-PMFOAENNSA-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	-	0.8280	82.80%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.7571	75.71%
Subcellular localzation	Mitochondria	0.8330	83.30%
OATP2B1 inhibitior	-	0.7144	71.44%
OATP1B1 inhibitior	+	0.8939	89.39%
OATP1B3 inhibitior	+	0.8051	80.51%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.6406	64.06%
P-glycoprotein inhibitior	-	0.6231	62.31%
P-glycoprotein substrate	-	0.5826	58.26%
CYP3A4 substrate	+	0.6752	67.52%
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	-	0.6903	69.03%
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	-	0.9313	93.13%
Skin irritation	-	0.6980	69.80%
Skin corrosion	-	0.9556	95.56%
Ames mutagenesis	+	0.5263	52.63%
Human Ether-a-go-go-Related Gene inhibition	-	0.4326	43.26%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	-	0.6874	68.74%
skin sensitisation	-	0.8470	84.70%
Respiratory toxicity	-	0.6556	65.56%
Reproductive toxicity	+	0.6444	64.44%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	-	0.8806	88.06%
Acute Oral Toxicity (c)	III	0.6305	63.05%
Estrogen receptor binding	-	0.5000	50.00%
Androgen receptor binding	-	0.5549	55.49%
Thyroid receptor binding	+	0.5333	53.33%
Glucocorticoid receptor binding	-	0.5000	50.00%
Aromatase binding	+	0.6767	67.67%
PPAR gamma	+	0.5393	53.93%
Honey bee toxicity	-	0.8662	86.62%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.7100	71.00%
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	98.32%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.58%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.44%	97.25%
CHEMBL226	P30542	Adenosine A1 receptor	94.34%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.54%	97.09%
CHEMBL2581	P07339	Cathepsin D	91.24%	98.95%
CHEMBL4040	P28482	MAP kinase ERK2	90.55%	83.82%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	88.43%	95.89%
CHEMBL1937	Q92769	Histone deacetylase 2	86.09%	94.75%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	85.45%	96.47%
CHEMBL3401	O75469	Pregnane X receptor	83.95%	94.73%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.10%	95.89%
CHEMBL4581	P52732	Kinesin-like protein 1	82.99%	93.18%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.93%	85.14%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.43%	100.00%
CHEMBL1075162	Q13304	Uracil nucleotide/cysteinyl leukotriene receptor	82.30%	80.33%
CHEMBL1871	P10275	Androgen Receptor	81.94%	96.43%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	81.05%	92.86%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.30%	100.00%

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: 101843551
• NPASS: NPC285965
• LOTUS: LTS0126605
• wikiData: Q105347672