Allivictoside C

Details

• Internal ID: 94303590-cba7-46af-93cb-1fb0819f131b
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
• IUPAC Name: [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[5-hydroxy-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-3-yl]oxyoxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
• SMILES (Canonical): C1=CC(=CC=C1C=CC(=O)OC2C(C(C(OC2OC3=C(OC4=CC(=CC(=C4C3=O)O)OC5C(C(C(C(O5)CO)O)O)O)C6=CC=C(C=C6)OC7C(C(C(C(O7)CO)O)O)O)CO)O)O)O
• SMILES (Isomeric): C1=CC(=CC=C1/C=C/C(=O)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=C(OC4=CC(=CC(=C4C3=O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C6=CC=C(C=C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)CO)O)O)O
• InChI: InChI=1S/C42H46O23/c43-13-23-28(49)32(53)35(56)40(61-23)58-19-8-4-17(5-9-19)37-38(31(52)27-21(47)11-20(12-22(27)60-37)59-41-36(57)33(54)29(50)24(14-44)62-41)65-42-39(34(55)30(51)25(15-45)63-42)64-26(48)10-3-16-1-6-18(46)7-2-16/h1-12,23-25,28-30,32-36,39-47,49-51,53-57H,13-15H2/b10-3+/t23-,24-,25-,28-,29-,30-,32+,33+,34+,35-,36-,39-,40-,41-,42+/m1/s1
• InChI Key: CXRZYTKTWBIBOA-RYYZHUTJSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₄₂H₄₆O₂₃
• Molecular Weight: 918.80 g/mol
• Exact Mass: 918.24298771 g/mol
• Topological Polar Surface Area (TPSA): 371.00 Ų
• XlogP: -0.60
• Atomic LogP (AlogP): -3.33
• H-Bond Acceptor: 23
• H-Bond Donor: 13
• Rotatable Bonds: 13

Synonyms

• CHEMBL2206199

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5570	55.70%
Caco-2	-	0.8826	88.26%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.8143	81.43%
Subcellular localzation	Mitochondria	0.5040	50.40%
OATP2B1 inhibitior	-	0.7046	70.46%
OATP1B1 inhibitior	+	0.8948	89.48%
OATP1B3 inhibitior	+	0.9786	97.86%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.8479	84.79%
P-glycoprotein inhibitior	+	0.7188	71.88%
P-glycoprotein substrate	-	0.5841	58.41%
CYP3A4 substrate	+	0.6738	67.38%
CYP2C9 substrate	-	0.8095	80.95%
CYP2D6 substrate	-	0.8711	87.11%
CYP3A4 inhibition	-	0.9209	92.09%
CYP2C9 inhibition	-	0.8990	89.90%
CYP2C19 inhibition	-	0.8708	87.08%
CYP2D6 inhibition	-	0.9370	93.70%
CYP1A2 inhibition	-	0.9325	93.25%
CYP2C8 inhibition	+	0.8615	86.15%
CYP inhibitory promiscuity	-	0.7843	78.43%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6850	68.50%
Eye corrosion	-	0.9921	99.21%
Eye irritation	-	0.8972	89.72%
Skin irritation	-	0.8335	83.35%
Skin corrosion	-	0.9579	95.79%
Ames mutagenesis	+	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7492	74.92%
Micronuclear	+	0.6533	65.33%
Hepatotoxicity	-	0.7875	78.75%
skin sensitisation	-	0.8754	87.54%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	-	0.9395	93.95%
Acute Oral Toxicity (c)	IV	0.4410	44.10%
Estrogen receptor binding	+	0.7518	75.18%
Androgen receptor binding	+	0.6986	69.86%
Thyroid receptor binding	+	0.5486	54.86%
Glucocorticoid receptor binding	-	0.4689	46.89%
Aromatase binding	-	0.5000	50.00%
PPAR gamma	+	0.7293	72.93%
Honey bee toxicity	-	0.6956	69.56%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.9324	93.24%

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	99.67%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	97.96%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.38%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.83%	97.09%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	94.81%	95.64%
CHEMBL3194	P02766	Transthyretin	93.96%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.33%	99.17%
CHEMBL242	Q92731	Estrogen receptor beta	92.41%	98.35%
CHEMBL1951	P21397	Monoamine oxidase A	92.35%	91.49%
CHEMBL2581	P07339	Cathepsin D	92.22%	98.95%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	91.40%	99.15%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	91.35%	86.92%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	90.31%	96.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.94%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.09%	94.45%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	87.85%	95.78%
CHEMBL3401	O75469	Pregnane X receptor	87.63%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.15%	96.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.48%	94.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	85.58%	95.50%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	85.01%	91.71%
CHEMBL4208	P20618	Proteasome component C5	84.81%	90.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.42%	95.89%
CHEMBL3922	P50579	Methionine aminopeptidase 2	82.93%	97.28%

Plants that contains it

• Allium victorialis

Cross-Links

• PubChem: 71450590
• LOTUS: LTS0061687
• wikiData: Q104972075