Schumanniofioside B

Details

• Internal ID: 6a10a309-37d8-4ec8-9c56-d5c610935d4d
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
• IUPAC Name: 7-[3-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-2-methylchromen-4-one
• InChI: InChI=1S/C21H26O13/c1-8-2-10(24)14-11(25)3-9(4-12(14)31-8)32-19-17(16(27)15(26)13(5-22)33-19)34-20-18(28)21(29,6-23)7-30-20/h2-4,13,15-20,22-23,25-29H,5-7H2,1H3
• InChI Key: OGFNUFDEKOXFRJ-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₆O₁₃
• Molecular Weight: 486.40 g/mol
• Exact Mass: 486.13734088 g/mol
• Topological Polar Surface Area (TPSA): 205.00 Ų
• XlogP: -1.30
• Atomic LogP (AlogP): -2.55
• H-Bond Acceptor: 13
• H-Bond Donor: 7
• Rotatable Bonds: 6

Synonyms

• 128396-16-7
• 2-Methyl-5,7-dihydroxychromone 7-O-beta-glucopyranosyl(1-2)apiofuranoside
• 4H-1-Benzopyran-4-one, 7-((2-O-D-apio-beta-D-furanosyl-beta-D-glucopyranosyl)oxy)-5-hydroxy-2-methyl-
• 7-[3-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-2-methylchromen-4-one
• DTXSID30926123
• 5-Hydroxy-2-methyl-4-oxo-4H-1-benzopyran-7-yl 2-O-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]hexopyranoside

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.5556	55.56%
Caco-2	-	0.8523	85.23%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.8143	81.43%
Subcellular localzation	Mitochondria	0.6294	62.94%
OATP2B1 inhibitior	-	0.7071	70.71%
OATP1B1 inhibitior	+	0.9388	93.88%
OATP1B3 inhibitior	+	0.9632	96.32%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.6142	61.42%
P-glycoprotein inhibitior	-	0.6822	68.22%
P-glycoprotein substrate	-	0.6502	65.02%
CYP3A4 substrate	+	0.6676	66.76%
CYP2C9 substrate	-	0.8407	84.07%
CYP2D6 substrate	-	0.8650	86.50%
CYP3A4 inhibition	-	0.9152	91.52%
CYP2C9 inhibition	-	0.9406	94.06%
CYP2C19 inhibition	-	0.8775	87.75%
CYP2D6 inhibition	-	0.9163	91.63%
CYP1A2 inhibition	-	0.8986	89.86%
CYP2C8 inhibition	-	0.5922	59.22%
CYP inhibitory promiscuity	-	0.8224	82.24%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.5011	50.11%
Eye corrosion	-	0.9930	99.30%
Eye irritation	-	0.9341	93.41%
Skin irritation	-	0.8100	81.00%
Skin corrosion	-	0.9522	95.22%
Ames mutagenesis	+	0.5336	53.36%
Human Ether-a-go-go-Related Gene inhibition	-	0.3772	37.72%
Micronuclear	+	0.5633	56.33%
Hepatotoxicity	-	0.7375	73.75%
skin sensitisation	-	0.8725	87.25%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	-	0.7129	71.29%
Acute Oral Toxicity (c)	III	0.6644	66.44%
Estrogen receptor binding	+	0.8040	80.40%
Androgen receptor binding	+	0.5714	57.14%
Thyroid receptor binding	+	0.5922	59.22%
Glucocorticoid receptor binding	+	0.6446	64.46%
Aromatase binding	+	0.8015	80.15%
PPAR gamma	+	0.7575	75.75%
Honey bee toxicity	-	0.7301	73.01%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.6750	67.50%
Fish aquatic toxicity	+	0.6900	69.00%

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	99.40%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	96.44%	94.00%
CHEMBL1951	P21397	Monoamine oxidase A	96.21%	91.49%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.43%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.31%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.19%	97.09%
CHEMBL3401	O75469	Pregnane X receptor	94.06%	94.73%
CHEMBL2581	P07339	Cathepsin D	92.23%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.17%	94.45%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	90.46%	86.92%
CHEMBL3714130	P46095	G-protein coupled receptor 6	90.34%	97.36%
CHEMBL226	P30542	Adenosine A1 receptor	89.64%	95.93%
CHEMBL4581	P52732	Kinesin-like protein 1	88.23%	93.18%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.18%	99.23%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.93%	95.89%
CHEMBL230	P35354	Cyclooxygenase-2	85.00%	89.63%
CHEMBL4208	P20618	Proteasome component C5	83.52%	90.00%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	82.84%	96.21%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.65%	86.33%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.58%	90.71%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	81.43%	99.15%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.40%	91.07%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	80.99%	83.57%
CHEMBL3922	P50579	Methionine aminopeptidase 2	80.90%	97.28%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.13%	100.00%
CHEMBL220	P22303	Acetylcholinesterase	80.05%	94.45%

Plants that contains it

• Schumanniophyton magnificum

Cross-Links

• PubChem: 3081752
• LOTUS: LTS0046059
• wikiData: Q82900602