Foliasalacioside C

Details

• Internal ID: 3f16ccba-aa84-4019-a26f-a15bedc1c783
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides
• IUPAC Name: 2,2,4-trimethyl-3-[(3R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxybutyl]cyclohex-3-en-1-one
• SMILES (Canonical): CC1=C(C(C(=O)CC1)(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(=O)CC1)(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/C24H40O11/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/h12,14-15,17-23,25,27-31H,5-10H2,1-4H3/t12-,14+,15-,17+,18-,19+,20-,21-,22+,23-/m1/s1
• InChI Key: DSLCYTQZSJRSJD-QYRTZOEFSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₄₀O₁₁
• Molecular Weight: 504.60 g/mol
• Exact Mass: 504.25706209 g/mol
• Topological Polar Surface Area (TPSA): 175.00 Ų
• XlogP: -2.10
• Atomic LogP (AlogP): -0.86
• H-Bond Acceptor: 11
• H-Bond Donor: 6
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.5841	58.41%
Caco-2	-	0.8211	82.11%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.8861	88.61%
OATP2B1 inhibitior	-	0.7105	71.05%
OATP1B1 inhibitior	+	0.8916	89.16%
OATP1B3 inhibitior	-	0.2453	24.53%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7276	72.76%
BSEP inhibitior	+	0.6018	60.18%
P-glycoprotein inhibitior	-	0.5890	58.90%
P-glycoprotein substrate	-	0.6593	65.93%
CYP3A4 substrate	+	0.6695	66.95%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8595	85.95%
CYP3A4 inhibition	-	0.9604	96.04%
CYP2C9 inhibition	-	0.8508	85.08%
CYP2C19 inhibition	-	0.8647	86.47%
CYP2D6 inhibition	-	0.9422	94.22%
CYP1A2 inhibition	-	0.9141	91.41%
CYP2C8 inhibition	-	0.8253	82.53%
CYP inhibitory promiscuity	-	0.9644	96.44%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.6640	66.40%
Eye corrosion	-	0.9905	99.05%
Eye irritation	-	0.9422	94.22%
Skin irritation	-	0.6637	66.37%
Skin corrosion	-	0.9565	95.65%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4562	45.62%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	-	0.7229	72.29%
skin sensitisation	-	0.8499	84.99%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	-	0.7774	77.74%
Acute Oral Toxicity (c)	III	0.6714	67.14%
Estrogen receptor binding	-	0.5227	52.27%
Androgen receptor binding	-	0.5832	58.32%
Thyroid receptor binding	+	0.5414	54.14%
Glucocorticoid receptor binding	-	0.5492	54.92%
Aromatase binding	+	0.6285	62.85%
PPAR gamma	+	0.5452	54.52%
Honey bee toxicity	-	0.8170	81.70%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.7700	77.00%
Fish aquatic toxicity	+	0.9569	95.69%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	98.34%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.33%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.43%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.31%	96.09%
CHEMBL2581	P07339	Cathepsin D	94.89%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.62%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.95%	97.09%
CHEMBL1937	Q92769	Histone deacetylase 2	90.25%	94.75%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.53%	90.71%
CHEMBL3401	O75469	Pregnane X receptor	87.38%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.40%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.25%	94.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.79%	99.23%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	83.45%	96.47%
CHEMBL5957	P21589	5'-nucleotidase	81.50%	97.78%
CHEMBL226	P30542	Adenosine A1 receptor	81.17%	95.93%

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: 101450245
• NPASS: NPC185045
• LOTUS: LTS0024746
• wikiData: Q104987886