Foliasalacioside D

Details

• Internal ID: 8437b776-1b92-402f-a647-e8e10a3f0d40
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides
• IUPAC Name: 3-[(3R)-3-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxybutyl]-2,4,4-trimethylcyclohex-2-en-1-one
• SMILES (Canonical): CC1=C(C(CCC1=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(CCC1=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/C24H40O11/c1-11(5-6-13-12(2)14(26)7-8-24(13,3)4)33-23-21(31)19(29)18(28)16(35-23)10-32-22-20(30)17(27)15(9-25)34-22/h11,15-23,25,27-31H,5-10H2,1-4H3/t11-,15+,16-,17+,18-,19+,20-,21-,22-,23-/m1/s1
• InChI Key: OXNFPTIQZNEHBB-GYLFAHMKSA-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: -1.10
• Atomic LogP (AlogP): -0.86
• H-Bond Acceptor: 11
• H-Bond Donor: 6
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.5587	55.87%
Caco-2	-	0.8053	80.53%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.8143	81.43%
Subcellular localzation	Mitochondria	0.8873	88.73%
OATP2B1 inhibitior	-	0.7135	71.35%
OATP1B1 inhibitior	+	0.8698	86.98%
OATP1B3 inhibitior	+	0.8369	83.69%
MATE1 inhibitior	-	0.9612	96.12%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	+	0.5945	59.45%
P-glycoprotein inhibitior	-	0.6045	60.45%
P-glycoprotein substrate	-	0.7766	77.66%
CYP3A4 substrate	+	0.6640	66.40%
CYP2C9 substrate	-	0.7960	79.60%
CYP2D6 substrate	-	0.8805	88.05%
CYP3A4 inhibition	-	0.9390	93.90%
CYP2C9 inhibition	-	0.8229	82.29%
CYP2C19 inhibition	-	0.8800	88.00%
CYP2D6 inhibition	-	0.9243	92.43%
CYP1A2 inhibition	-	0.8922	89.22%
CYP2C8 inhibition	-	0.8284	82.84%
CYP inhibitory promiscuity	-	0.8719	87.19%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.6249	62.49%
Eye corrosion	-	0.9897	98.97%
Eye irritation	-	0.9476	94.76%
Skin irritation	-	0.6507	65.07%
Skin corrosion	-	0.9501	95.01%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5086	50.86%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	-	0.6948	69.48%
skin sensitisation	-	0.8868	88.68%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	-	0.5657	56.57%
Acute Oral Toxicity (c)	III	0.5797	57.97%
Estrogen receptor binding	-	0.5000	50.00%
Androgen receptor binding	-	0.5280	52.80%
Thyroid receptor binding	-	0.4910	49.10%
Glucocorticoid receptor binding	-	0.5262	52.62%
Aromatase binding	+	0.6141	61.41%
PPAR gamma	+	0.5515	55.15%
Honey bee toxicity	-	0.7978	79.78%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.7800	78.00%
Fish aquatic toxicity	+	0.9611	96.11%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.96%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.61%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.00%	96.09%
CHEMBL1937	Q92769	Histone deacetylase 2	93.25%	94.75%
CHEMBL2581	P07339	Cathepsin D	92.72%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.04%	97.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	89.56%	96.61%
CHEMBL3437	Q16853	Amine oxidase, copper containing	88.14%	94.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.80%	85.14%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	87.25%	96.47%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.48%	95.56%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	85.61%	95.71%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	84.71%	93.04%
CHEMBL226	P30542	Adenosine A1 receptor	83.21%	95.93%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.99%	94.45%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.38%	95.89%
CHEMBL3401	O75469	Pregnane X receptor	82.30%	94.73%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.13%	100.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.69%	100.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.02%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.21%	89.00%

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: 101450246
• NPASS: NPC27790
• LOTUS: LTS0003668
• wikiData: Q105202792