5-ethenyl-3-[5-hydroxy-2-methyl-4-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-1-one

Details

• Internal ID: ff5c0fe2-4d88-4222-a42d-7ce86f8d4136
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
• IUPAC Name: 5-ethenyl-3-[5-hydroxy-2-methyl-4-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-1-one
• InChI: InChI=1S/C32H38O18/c1-3-12-13-6-17(47-29(43)14(13)9-44-30(12)50-32-28(42)26(40)23(37)19(8-34)49-32)20-10(2)45-16-5-11(4-15(35)21(16)24(20)38)46-31-27(41)25(39)22(36)18(7-33)48-31/h3-5,9,12-13,17-19,22-23,25-28,30-37,39-42H,1,6-8H2,2H3
• InChI Key: NYMFQRBZPARUTN-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₃₈O₁₈
• Molecular Weight: 710.60 g/mol
• Exact Mass: 710.20581436 g/mol
• Topological Polar Surface Area (TPSA): 281.00 Ų
• XlogP: -1.40
• Atomic LogP (AlogP): -2.55
• H-Bond Acceptor: 18
• H-Bond Donor: 9
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6166	61.66%
Caco-2	-	0.8943	89.43%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.8143	81.43%
Subcellular localzation	Mitochondria	0.7115	71.15%
OATP2B1 inhibitior	-	0.8550	85.50%
OATP1B1 inhibitior	+	0.8597	85.97%
OATP1B3 inhibitior	+	0.9581	95.81%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.5000	50.00%
P-glycoprotein inhibitior	+	0.6042	60.42%
P-glycoprotein substrate	-	0.5253	52.53%
CYP3A4 substrate	+	0.6874	68.74%
CYP2C9 substrate	+	0.5886	58.86%
CYP2D6 substrate	-	0.8686	86.86%
CYP3A4 inhibition	-	0.8864	88.64%
CYP2C9 inhibition	-	0.6606	66.06%
CYP2C19 inhibition	-	0.7585	75.85%
CYP2D6 inhibition	-	0.9191	91.91%
CYP1A2 inhibition	-	0.8116	81.16%
CYP2C8 inhibition	+	0.7053	70.53%
CYP inhibitory promiscuity	-	0.6363	63.63%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6663	66.63%
Eye corrosion	-	0.9882	98.82%
Eye irritation	-	0.9134	91.34%
Skin irritation	-	0.7916	79.16%
Skin corrosion	-	0.9382	93.82%
Ames mutagenesis	+	0.6182	61.82%
Human Ether-a-go-go-Related Gene inhibition	+	0.7212	72.12%
Micronuclear	+	0.5500	55.00%
Hepatotoxicity	-	0.7875	78.75%
skin sensitisation	-	0.8134	81.34%
Respiratory toxicity	+	0.7556	75.56%
Reproductive toxicity	+	0.8667	86.67%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	-	0.7359	73.59%
Acute Oral Toxicity (c)	III	0.4944	49.44%
Estrogen receptor binding	+	0.8341	83.41%
Androgen receptor binding	+	0.6703	67.03%
Thyroid receptor binding	+	0.5237	52.37%
Glucocorticoid receptor binding	+	0.6126	61.26%
Aromatase binding	+	0.5396	53.96%
PPAR gamma	+	0.6912	69.12%
Honey bee toxicity	-	0.6882	68.82%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.9800	98.00%

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	98.95%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.89%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	96.74%	89.00%
CHEMBL1951	P21397	Monoamine oxidase A	96.29%	91.49%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.60%	95.56%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	95.16%	86.92%
CHEMBL3401	O75469	Pregnane X receptor	92.98%	94.73%
CHEMBL3714130	P46095	G-protein coupled receptor 6	92.13%	97.36%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	91.86%	96.21%
CHEMBL2581	P07339	Cathepsin D	90.90%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.28%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.05%	94.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.73%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.59%	96.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.83%	95.89%
CHEMBL4208	P20618	Proteasome component C5	82.74%	90.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.23%	99.23%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.90%	99.17%

Plants that contains it

• Neonauclea sessilifolia

Cross-Links

• PubChem: 73803276
• LOTUS: LTS0048240
• wikiData: Q105187570