Euodionoside F

Details

• Internal ID: ae157792-f011-4c69-ae99-89af5c987495
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides
• IUPAC Name: (4R)-3-(hydroxymethyl)-5,5-dimethyl-4-[(3R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]cyclohex-2-en-1-one
• SMILES (Canonical): CC(CCC1C(=CC(=O)CC1(C)C)CO)OC2C(C(C(C(O2)CO)O)O)O
• SMILES (Isomeric): C[C@H](CC[C@H]1C(=CC(=O)CC1(C)C)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
• InChI: InChI=1S/C19H32O8/c1-10(26-18-17(25)16(24)15(23)14(9-21)27-18)4-5-13-11(8-20)6-12(22)7-19(13,2)3/h6,10,13-18,20-21,23-25H,4-5,7-9H2,1-3H3/t10-,13+,14-,15-,16+,17-,18-/m1/s1
• InChI Key: ZZFQYZCZBBRLTI-IRDDYGQGSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₃₂O₈
• Molecular Weight: 388.50 g/mol
• Exact Mass: 388.20971797 g/mol
• Topological Polar Surface Area (TPSA): 137.00 Ų
• XlogP: -0.90
• Atomic LogP (AlogP): -0.49
• H-Bond Acceptor: 8
• H-Bond Donor: 5
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.4624	46.24%
Caco-2	-	0.7962	79.62%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.7714	77.14%
Subcellular localzation	Mitochondria	0.9060	90.60%
OATP2B1 inhibitior	-	0.7227	72.27%
OATP1B1 inhibitior	+	0.8735	87.35%
OATP1B3 inhibitior	-	0.2795	27.95%
MATE1 inhibitior	-	0.9812	98.12%
OCT2 inhibitior	-	0.6026	60.26%
BSEP inhibitior	-	0.8404	84.04%
P-glycoprotein inhibitior	-	0.8264	82.64%
P-glycoprotein substrate	-	0.7470	74.70%
CYP3A4 substrate	+	0.6285	62.85%
CYP2C9 substrate	-	0.7958	79.58%
CYP2D6 substrate	-	0.8855	88.55%
CYP3A4 inhibition	-	0.9428	94.28%
CYP2C9 inhibition	-	0.7978	79.78%
CYP2C19 inhibition	-	0.8241	82.41%
CYP2D6 inhibition	-	0.9328	93.28%
CYP1A2 inhibition	-	0.8476	84.76%
CYP2C8 inhibition	-	0.8723	87.23%
CYP inhibitory promiscuity	-	0.9173	91.73%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.7010	70.10%
Eye corrosion	-	0.9904	99.04%
Eye irritation	-	0.9805	98.05%
Skin irritation	-	0.7286	72.86%
Skin corrosion	-	0.9629	96.29%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4901	49.01%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	-	0.7282	72.82%
skin sensitisation	-	0.8583	85.83%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	-	0.5875	58.75%
Nephrotoxicity	+	0.5907	59.07%
Acute Oral Toxicity (c)	III	0.6954	69.54%
Estrogen receptor binding	-	0.5876	58.76%
Androgen receptor binding	-	0.5246	52.46%
Thyroid receptor binding	+	0.6448	64.48%
Glucocorticoid receptor binding	-	0.5317	53.17%
Aromatase binding	+	0.5496	54.96%
PPAR gamma	-	0.5377	53.77%
Honey bee toxicity	-	0.8142	81.42%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.7750	77.50%
Fish aquatic toxicity	+	0.9560	95.60%

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	99.00%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.54%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.44%	97.25%
CHEMBL2581	P07339	Cathepsin D	95.70%	98.95%
CHEMBL220	P22303	Acetylcholinesterase	90.03%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.92%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.21%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.35%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.87%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.56%	100.00%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	83.67%	94.23%
CHEMBL218	P21554	Cannabinoid CB1 receptor	83.49%	96.61%
CHEMBL226	P30542	Adenosine A1 receptor	82.80%	95.93%
CHEMBL3401	O75469	Pregnane X receptor	80.98%	94.73%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.33%	96.00%

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
• Ornithogalum umbellatum
• 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: 11303786
• NPASS: NPC118971
• LOTUS: LTS0008423
• wikiData: Q105386769