Forsythoside G

Details

• Internal ID: 8ce8b2d6-257e-4c58-ab7f-a4ff29e59746
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: [(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-[[(2R,3R,4R)-4-hydroxy-4-(hydroxymethyl)-3-methoxyoxolan-2-yl]oxymethyl]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C=CC3=CC(=C(C=C3)O)O)COC4C(C(CO4)(CO)O)OC)OCCC5=CC(=C(C=C5)O)O)O)O)O)O
• SMILES (Isomeric): C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)O)CO[C@H]4[C@@H]([C@](CO4)(CO)O)OC)OCCC5=CC(=C(C=C5)O)O)O)O)O)O
• InChI: InChI=1S/C35H46O19/c1-16-25(42)26(43)27(44)33(51-16)54-30-28(45)32(48-10-9-18-4-7-20(38)22(40)12-18)52-23(13-49-34-31(47-2)35(46,14-36)15-50-34)29(30)53-24(41)8-5-17-3-6-19(37)21(39)11-17/h3-8,11-12,16,23,25-34,36-40,42-46H,9-10,13-15H2,1-2H3/b8-5+/t16-,23+,25-,26+,27+,28+,29+,30+,31-,32+,33-,34+,35+/m0/s1
• InChI Key: NYBPGKNJOODSEN-WJNRCRFESA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₄₆O₁₉
• Molecular Weight: 770.70 g/mol
• Exact Mass: 770.26332923 g/mol
• Topological Polar Surface Area (TPSA): 293.00 Ų
• XlogP: -1.70
• Atomic LogP (AlogP): -1.90
• H-Bond Acceptor: 19
• H-Bond Donor: 10
• Rotatable Bonds: 14

Synonyms

• 129802-19-3
• DTXSID101347707

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5481	54.81%
Caco-2	-	0.8947	89.47%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.9000	90.00%
Subcellular localzation	Mitochondria	0.7869	78.69%
OATP2B1 inhibitior	-	0.8640	86.40%
OATP1B1 inhibitior	+	0.8683	86.83%
OATP1B3 inhibitior	+	0.9445	94.45%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.8874	88.74%
P-glycoprotein inhibitior	+	0.6162	61.62%
P-glycoprotein substrate	+	0.6423	64.23%
CYP3A4 substrate	+	0.7117	71.17%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8736	87.36%
CYP3A4 inhibition	-	0.8694	86.94%
CYP2C9 inhibition	-	0.8402	84.02%
CYP2C19 inhibition	-	0.8551	85.51%
CYP2D6 inhibition	-	0.9046	90.46%
CYP1A2 inhibition	-	0.8538	85.38%
CYP2C8 inhibition	+	0.7989	79.89%
CYP inhibitory promiscuity	-	0.8488	84.88%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.6231	62.31%
Eye corrosion	-	0.9914	99.14%
Eye irritation	-	0.9181	91.81%
Skin irritation	-	0.7948	79.48%
Skin corrosion	-	0.9442	94.42%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7339	73.39%
Micronuclear	-	0.6900	69.00%
Hepatotoxicity	-	0.8125	81.25%
skin sensitisation	-	0.8344	83.44%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	-	0.9335	93.35%
Acute Oral Toxicity (c)	III	0.5007	50.07%
Estrogen receptor binding	+	0.7973	79.73%
Androgen receptor binding	-	0.5750	57.50%
Thyroid receptor binding	+	0.5449	54.49%
Glucocorticoid receptor binding	+	0.6540	65.40%
Aromatase binding	+	0.5596	55.96%
PPAR gamma	+	0.7512	75.12%
Honey bee toxicity	-	0.6461	64.61%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	+	0.8172	81.72%

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	99.93%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	98.50%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.16%	96.09%
CHEMBL3714130	P46095	G-protein coupled receptor 6	94.75%	97.36%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.52%	89.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	92.80%	96.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.78%	94.45%
CHEMBL1951	P21397	Monoamine oxidase A	91.90%	91.49%
CHEMBL226	P30542	Adenosine A1 receptor	91.23%	95.93%
CHEMBL2581	P07339	Cathepsin D	90.89%	98.95%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	90.20%	86.92%
CHEMBL4208	P20618	Proteasome component C5	89.70%	90.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.68%	99.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.49%	97.09%
CHEMBL3401	O75469	Pregnane X receptor	86.92%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.28%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.98%	95.89%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.91%	92.62%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.56%	92.94%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	83.27%	91.03%
CHEMBL3194	P02766	Transthyretin	81.22%	90.71%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.09%	96.95%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	81.03%	91.71%
CHEMBL3492	P49721	Proteasome Macropain subunit	80.65%	90.24%
CHEMBL5957	P21589	5'-nucleotidase	80.32%	97.78%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	80.29%	94.80%

Plants that contains it

• Acacia kempeana
• Aframomum sulcatum
• Alhagi pseudalhagi subsp. persarum
• Baillonella toxisperma
• Castanopsis cuspidata
• Centaurea axillaris
• Decaisnea fargesii
• Dendrobium crepidatum
• Dendrobium thyrsiflorum
• Diospyros buxifolia
• Forsythia suspensa
• Forsythia viridissima
• Hymenaea courbaril
• Laburnum watereri
• Lessertia frutescens
• Montanoa guatemalensis
• Polygonatum stenophyllum
• Pteris biaurita subsp. fornicata
• Senecio variabilis
• Teucrium lanigerum

Cross-Links

• PubChem: 101231533
• NPASS: NPC301161
• LOTUS: LTS0111626
• wikiData: Q105187438