Allivictoside H

Details

• Internal ID: 8c6543ed-21de-427a-bbfd-0d4eb2c8d21a
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
• IUPAC Name: [(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[5-hydroxy-2-[3-hydroxy-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
• SMILES (Canonical): COC1=C(C=CC(=C1)C=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)O)CO)O)O)O
• SMILES (Isomeric): COC1=C(C=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)O)CO)O)O)O
• InChI: InChI=1S/C43H48O25/c1-60-22-8-15(2-5-18(22)47)3-7-27(50)67-40-35(57)31(53)26(14-46)66-43(40)68-39-32(54)28-20(49)10-17(61-41-36(58)33(55)29(51)24(12-44)64-41)11-23(28)62-38(39)16-4-6-21(19(48)9-16)63-42-37(59)34(56)30(52)25(13-45)65-42/h2-11,24-26,29-31,33-37,40-49,51-53,55-59H,12-14H2,1H3/b7-3+/t24-,25+,26-,29-,30+,31-,33+,34-,35+,36-,37+,40-,41-,42+,43+/m1/s1
• InChI Key: DDFMQUADCQRUFS-LRKBPDFASA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₄₃H₄₈O₂₅
• Molecular Weight: 964.80 g/mol
• Exact Mass: 964.24846701 g/mol
• Topological Polar Surface Area (TPSA): 400.00 Ų
• XlogP: -1.00
• Atomic LogP (AlogP): -3.61
• H-Bond Acceptor: 25
• H-Bond Donor: 14
• Rotatable Bonds: 14

Synonyms

• CHEMBL2206204

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5206	52.06%
Caco-2	-	0.8762	87.62%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	-	0.7714	77.14%
Subcellular localzation	Mitochondria	0.5187	51.87%
OATP2B1 inhibitior	-	0.7108	71.08%
OATP1B1 inhibitior	+	0.9049	90.49%
OATP1B3 inhibitior	+	0.9869	98.69%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.9217	92.17%
P-glycoprotein inhibitior	+	0.7261	72.61%
P-glycoprotein substrate	+	0.5652	56.52%
CYP3A4 substrate	+	0.6853	68.53%
CYP2C9 substrate	-	0.8144	81.44%
CYP2D6 substrate	-	0.8660	86.60%
CYP3A4 inhibition	-	0.9297	92.97%
CYP2C9 inhibition	-	0.8537	85.37%
CYP2C19 inhibition	-	0.8635	86.35%
CYP2D6 inhibition	-	0.9435	94.35%
CYP1A2 inhibition	-	0.9248	92.48%
CYP2C8 inhibition	+	0.8837	88.37%
CYP inhibitory promiscuity	-	0.7541	75.41%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6400	64.00%
Eye corrosion	-	0.9899	98.99%
Eye irritation	-	0.9004	90.04%
Skin irritation	-	0.8356	83.56%
Skin corrosion	-	0.9501	95.01%
Ames mutagenesis	-	0.5728	57.28%
Human Ether-a-go-go-Related Gene inhibition	+	0.8262	82.62%
Micronuclear	+	0.6533	65.33%
Hepatotoxicity	-	0.7750	77.50%
skin sensitisation	-	0.8940	89.40%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	-	0.9650	96.50%
Acute Oral Toxicity (c)	III	0.5949	59.49%
Estrogen receptor binding	+	0.7455	74.55%
Androgen receptor binding	+	0.6612	66.12%
Thyroid receptor binding	+	0.5614	56.14%
Glucocorticoid receptor binding	+	0.5884	58.84%
Aromatase binding	-	0.4922	49.22%
PPAR gamma	+	0.7337	73.37%
Honey bee toxicity	-	0.7016	70.16%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.8772	87.72%

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	99.39%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	98.45%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	97.84%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	96.42%	96.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.24%	96.09%
CHEMBL1951	P21397	Monoamine oxidase A	94.92%	91.49%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.64%	99.17%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.57%	85.14%
CHEMBL3194	P02766	Transthyretin	94.54%	90.71%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.94%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.87%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.78%	97.09%
CHEMBL2581	P07339	Cathepsin D	91.18%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.19%	94.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	90.06%	99.15%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	89.67%	95.50%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	88.64%	95.78%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	87.07%	86.92%
CHEMBL3401	O75469	Pregnane X receptor	86.66%	94.73%
CHEMBL4208	P20618	Proteasome component C5	85.79%	90.00%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	85.35%	80.78%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	84.21%	96.21%
CHEMBL3922	P50579	Methionine aminopeptidase 2	83.80%	97.28%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	83.71%	95.64%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.39%	94.33%

Plants that contains it

• Allium victorialis

Cross-Links

• PubChem: 71459649
• LOTUS: LTS0027965
• wikiData: Q104976312