Euodionoside G

Details

• Internal ID: f021ac86-b88f-4fcd-8b19-6083bfc3e26b
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides
• IUPAC Name: (4R)-4-[(3R)-3-hydroxybutyl]-5,5-dimethyl-3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohex-2-en-1-one
• SMILES (Canonical): CC(CCC1C(=CC(=O)CC1(C)C)COC2C(C(C(C(O2)CO)O)O)O)O
• SMILES (Isomeric): C[C@H](CC[C@H]1C(=CC(=O)CC1(C)C)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O
• InChI: InChI=1S/C19H32O8/c1-10(21)4-5-13-11(6-12(22)7-19(13,2)3)9-26-18-17(25)16(24)15(23)14(8-20)27-18/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: UYNYLGFPCBCXQG-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	+	0.5963	59.63%
Caco-2	-	0.7394	73.94%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.8571	85.71%
Subcellular localzation	Mitochondria	0.8885	88.85%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8844	88.44%
OATP1B3 inhibitior	-	0.2602	26.02%
MATE1 inhibitior	-	0.9812	98.12%
OCT2 inhibitior	-	0.6276	62.76%
BSEP inhibitior	+	0.5566	55.66%
P-glycoprotein inhibitior	-	0.8234	82.34%
P-glycoprotein substrate	-	0.7623	76.23%
CYP3A4 substrate	+	0.6245	62.45%
CYP2C9 substrate	-	0.7958	79.58%
CYP2D6 substrate	-	0.8855	88.55%
CYP3A4 inhibition	-	0.9169	91.69%
CYP2C9 inhibition	-	0.8216	82.16%
CYP2C19 inhibition	-	0.8329	83.29%
CYP2D6 inhibition	-	0.9340	93.40%
CYP1A2 inhibition	-	0.8751	87.51%
CYP2C8 inhibition	-	0.8319	83.19%
CYP inhibitory promiscuity	-	0.9544	95.44%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.7132	71.32%
Eye corrosion	-	0.9911	99.11%
Eye irritation	-	0.9768	97.68%
Skin irritation	-	0.6914	69.14%
Skin corrosion	-	0.9598	95.98%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4231	42.31%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	-	0.6822	68.22%
skin sensitisation	-	0.8531	85.31%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	+	0.5578	55.78%
Acute Oral Toxicity (c)	III	0.7054	70.54%
Estrogen receptor binding	+	0.5396	53.96%
Androgen receptor binding	+	0.5488	54.88%
Thyroid receptor binding	-	0.5059	50.59%
Glucocorticoid receptor binding	+	0.6173	61.73%
Aromatase binding	-	0.6606	66.06%
PPAR gamma	-	0.5615	56.15%
Honey bee toxicity	-	0.8125	81.25%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.8150	81.50%
Fish aquatic toxicity	+	0.9345	93.45%

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	98.60%	91.11%
CHEMBL2581	P07339	Cathepsin D	97.07%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.86%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.97%	85.14%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.56%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.72%	97.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	91.57%	96.61%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.29%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.77%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.47%	100.00%
CHEMBL220	P22303	Acetylcholinesterase	83.48%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.77%	89.00%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	81.25%	94.23%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.85%	95.89%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.34%	97.14%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.18%	95.89%

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: 101450242
• NPASS: NPC114590
• LOTUS: LTS0191993
• wikiData: Q105281731