Foliasalacioside F

Details

• Internal ID: fa737654-6dff-4a88-8f2e-2add7022ec29
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides
• IUPAC Name: (2R,3R,4S,5S,6R)-2-[(1R)-4-[(3R)-3-hydroxybutyl]-3,5,5-trimethylcyclohex-3-en-1-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)OC2C(C(C(C(O2)COC3C(C(C(CO3)O)O)O)O)O)O)(C)C)CCC(C)O
• SMILES (Isomeric): CC1=C(C(C[C@@H](C1)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)(C)C)CC[C@@H](C)O
• InChI: InChI=1S/C24H42O11/c1-11-7-13(8-24(3,4)14(11)6-5-12(2)25)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: DWLFFQXZOCCORJ-ZAQCJQBRSA-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	-	0.8303	83.03%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.7714	77.14%
Subcellular localzation	Mitochondria	0.8330	83.30%
OATP2B1 inhibitior	-	0.7190	71.90%
OATP1B1 inhibitior	+	0.8614	86.14%
OATP1B3 inhibitior	+	0.8051	80.51%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.5601	56.01%
P-glycoprotein inhibitior	-	0.6531	65.31%
P-glycoprotein substrate	-	0.5542	55.42%
CYP3A4 substrate	+	0.6608	66.08%
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	-	0.6920	69.20%
CYP inhibitory promiscuity	-	0.9548	95.48%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.6614	66.14%
Eye corrosion	-	0.9895	98.95%
Eye irritation	-	0.9309	93.09%
Skin irritation	-	0.6980	69.80%
Skin corrosion	-	0.9556	95.56%
Ames mutagenesis	-	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4737	47.37%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	-	0.7504	75.04%
skin sensitisation	-	0.8470	84.70%
Respiratory toxicity	-	0.6333	63.33%
Reproductive toxicity	+	0.6444	64.44%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	-	0.9129	91.29%
Acute Oral Toxicity (c)	III	0.6305	63.05%
Estrogen receptor binding	+	0.5276	52.76%
Androgen receptor binding	-	0.5190	51.90%
Thyroid receptor binding	+	0.5160	51.60%
Glucocorticoid receptor binding	-	0.4650	46.50%
Aromatase binding	+	0.6549	65.49%
PPAR gamma	-	0.4901	49.01%
Honey bee toxicity	-	0.7908	79.08%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.7350	73.50%
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	97.94%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.82%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.83%	97.25%
CHEMBL2581	P07339	Cathepsin D	93.30%	98.95%
CHEMBL226	P30542	Adenosine A1 receptor	91.97%	95.93%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.78%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.63%	97.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.05%	85.14%
CHEMBL218	P21554	Cannabinoid CB1 receptor	89.58%	96.61%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	86.19%	96.47%
CHEMBL3401	O75469	Pregnane X receptor	85.81%	94.73%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.97%	95.89%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	82.25%	97.21%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	80.90%	92.86%
CHEMBL1075162	Q13304	Uracil nucleotide/cysteinyl leukotriene receptor	80.63%	80.33%
CHEMBL2179	P04062	Beta-glucocerebrosidase	80.46%	85.31%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	80.15%	89.05%

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: 101843548
• NPASS: NPC194882
• LOTUS: LTS0138541
• wikiData: Q104990597