Oxytroflavoside G

Details

• Internal ID: 41f3018f-e168-4680-b224-a9cad177b82d
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides
• IUPAC Name: 3-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one
• SMILES (Canonical): CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)OC)C5=CC=C(C=C5)O)OC6C(C(C(C(O6)C)O)O)O)O)O)O)O)O
• SMILES (Isomeric): C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)OC)C5=CC=C(C=C5)O)O[C@H]6[C@@H]([C@@H]([C@H]([C@@H](O6)C)O)O)O)O)O)O)O)O
• InChI: InChI=1S/C34H42O19/c1-11-20(37)24(41)27(44)32(48-11)47-10-18-22(39)26(43)31(53-33-28(45)25(42)21(38)12(2)49-33)34(51-18)52-30-23(40)19-16(36)8-15(46-3)9-17(19)50-29(30)13-4-6-14(35)7-5-13/h4-9,11-12,18,20-22,24-28,31-39,41-45H,10H2,1-3H3/t11-,12-,18+,20-,21-,22-,24+,25+,26-,27+,28+,31+,32+,33-,34-/m0/s1
• InChI Key: JGDLCWFCXJLERP-DMXBUQNHSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₄H₄₂O₁₉
• Molecular Weight: 754.70 g/mol
• Exact Mass: 754.23202911 g/mol
• Topological Polar Surface Area (TPSA): 293.00 Ų
• XlogP: -1.70
• Atomic LogP (AlogP): -2.24
• H-Bond Acceptor: 19
• H-Bond Donor: 10
• Rotatable Bonds: 9

Synonyms

• CHEMBL2071423

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.4796	47.96%
Caco-2	-	0.9124	91.24%
Blood Brain Barrier	-	0.9000	90.00%
Human oral bioavailability	-	0.7857	78.57%
Subcellular localzation	Mitochondria	0.6680	66.80%
OATP2B1 inhibitior	-	0.5789	57.89%
OATP1B1 inhibitior	+	0.8852	88.52%
OATP1B3 inhibitior	+	0.9137	91.37%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.8311	83.11%
P-glycoprotein inhibitior	-	0.5000	50.00%
P-glycoprotein substrate	+	0.6070	60.70%
CYP3A4 substrate	+	0.6540	65.40%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8527	85.27%
CYP3A4 inhibition	-	0.9310	93.10%
CYP2C9 inhibition	-	0.9351	93.51%
CYP2C19 inhibition	-	0.9301	93.01%
CYP2D6 inhibition	-	0.9356	93.56%
CYP1A2 inhibition	-	0.9113	91.13%
CYP2C8 inhibition	+	0.7862	78.62%
CYP inhibitory promiscuity	-	0.6965	69.65%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.6809	68.09%
Eye corrosion	-	0.9896	98.96%
Eye irritation	-	0.9125	91.25%
Skin irritation	-	0.8382	83.82%
Skin corrosion	-	0.9635	96.35%
Ames mutagenesis	+	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6611	66.11%
Micronuclear	+	0.7192	71.92%
Hepatotoxicity	-	0.6000	60.00%
skin sensitisation	-	0.9454	94.54%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	-	0.6625	66.25%
Nephrotoxicity	-	0.9294	92.94%
Acute Oral Toxicity (c)	III	0.6850	68.50%
Estrogen receptor binding	+	0.8244	82.44%
Androgen receptor binding	+	0.6527	65.27%
Thyroid receptor binding	+	0.5511	55.11%
Glucocorticoid receptor binding	+	0.5856	58.56%
Aromatase binding	+	0.5422	54.22%
PPAR gamma	+	0.7423	74.23%
Honey bee toxicity	-	0.7436	74.36%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.8533	85.33%

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	99.55%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.21%	85.14%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	96.98%	94.00%
CHEMBL1951	P21397	Monoamine oxidase A	96.35%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	96.34%	89.00%
CHEMBL2581	P07339	Cathepsin D	96.33%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.19%	86.33%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	93.31%	99.15%
CHEMBL3401	O75469	Pregnane X receptor	92.72%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.07%	96.09%
CHEMBL3714130	P46095	G-protein coupled receptor 6	91.41%	97.36%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	89.64%	95.64%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.51%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.37%	95.56%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.22%	95.89%
CHEMBL4208	P20618	Proteasome component C5	84.54%	90.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.27%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.11%	94.45%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	80.25%	86.92%

Plants that contains it

• Abies alba
• Abies pinsapo subsp. marocana
• Ampelocera edentula
• Angelica acutiloba
• Arnica mollis
• Brassica carinata
• Bryonia alba
• Carpha glomerata
• Croton gratissimus
• Cyanostegia angustifolia
• Dactylorhiza viridis
• Diplopterygium glaucum
• Eucalyptus resinifera
• Euphrasia nana
• Eurycoma harmandiana
• Ixeris japonica
• Lysimachia fordiana
• Orthosiphon aristatus
• Oxytropis falcata
• Pterolobium hexapetalum
• Ranunculus asiaticus
• Remirea maritima
• Sinapis alba
• Solanum lanceolatum
• Viburnum erubescens
• Wikstroemia indica
• Xanthorhiza simplicissima

Cross-Links

• PubChem: 60200370
• NPASS: NPC142142
• LOTUS: LTS0089261
• wikiData: Q105127266