2-[3-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxyphenyl]-5-hydroxy-3,7-dimethoxychromen-4-one

Details

• Internal ID: d4df38d3-b310-43cf-9539-347749d722b3
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides
• IUPAC Name: 2-[3-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxyphenyl]-5-hydroxy-3,7-dimethoxychromen-4-one
• InChI: InChI=1S/C29H34O16/c1-10-19(33)22(36)24(38)28(41-10)45-27-23(37)20(34)17(9-30)44-29(27)43-15-6-11(4-5-13(15)31)25-26(40-3)21(35)18-14(32)7-12(39-2)8-16(18)42-25/h4-8,10,17,19-20,22-24,27-34,36-38H,9H2,1-3H3/t10-,17+,19-,20-,22+,23-,24-,27+,28-,29+/m0/s1
• InChI Key: JMYHMBLOVKCMOT-XUBAMHNUSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₃₄O₁₆
• Molecular Weight: 638.60 g/mol
• Exact Mass: 638.18468499 g/mol
• Topological Polar Surface Area (TPSA): 244.00 Ų
• XlogP: -0.10
• Atomic LogP (AlogP): -1.08
• H-Bond Acceptor: 16
• H-Bond Donor: 8
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5088	50.88%
Caco-2	-	0.9030	90.30%
Blood Brain Barrier	-	0.8750	87.50%
Human oral bioavailability	-	0.8286	82.86%
Subcellular localzation	Mitochondria	0.6030	60.30%
OATP2B1 inhibitior	-	0.5809	58.09%
OATP1B1 inhibitior	+	0.9066	90.66%
OATP1B3 inhibitior	+	0.9480	94.80%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.6382	63.82%
P-glycoprotein inhibitior	-	0.5526	55.26%
P-glycoprotein substrate	-	0.5080	50.80%
CYP3A4 substrate	+	0.6526	65.26%
CYP2C9 substrate	-	0.8740	87.40%
CYP2D6 substrate	-	0.8547	85.47%
CYP3A4 inhibition	-	0.9371	93.71%
CYP2C9 inhibition	-	0.9410	94.10%
CYP2C19 inhibition	-	0.9438	94.38%
CYP2D6 inhibition	-	0.9518	95.18%
CYP1A2 inhibition	-	0.9134	91.34%
CYP2C8 inhibition	+	0.7772	77.72%
CYP inhibitory promiscuity	-	0.7474	74.74%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.7050	70.50%
Eye corrosion	-	0.9899	98.99%
Eye irritation	-	0.9222	92.22%
Skin irritation	-	0.8406	84.06%
Skin corrosion	-	0.9638	96.38%
Ames mutagenesis	-	0.5865	58.65%
Human Ether-a-go-go-Related Gene inhibition	+	0.6670	66.70%
Micronuclear	+	0.6433	64.33%
Hepatotoxicity	-	0.6750	67.50%
skin sensitisation	-	0.9409	94.09%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	-	0.5875	58.75%
Nephrotoxicity	-	0.9366	93.66%
Acute Oral Toxicity (c)	III	0.6685	66.85%
Estrogen receptor binding	+	0.8255	82.55%
Androgen receptor binding	+	0.5387	53.87%
Thyroid receptor binding	+	0.5462	54.62%
Glucocorticoid receptor binding	+	0.6180	61.80%
Aromatase binding	+	0.5833	58.33%
PPAR gamma	+	0.7643	76.43%
Honey bee toxicity	-	0.7419	74.19%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.7605	76.05%

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	97.11%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	96.48%	89.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	95.25%	99.15%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.55%	86.33%
CHEMBL2581	P07339	Cathepsin D	93.32%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.81%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.55%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.53%	95.56%
CHEMBL1951	P21397	Monoamine oxidase A	91.33%	91.49%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.38%	85.14%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	89.61%	86.92%
CHEMBL3401	O75469	Pregnane X receptor	89.50%	94.73%
CHEMBL4208	P20618	Proteasome component C5	86.16%	90.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.39%	96.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.28%	94.45%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	83.96%	96.21%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.35%	97.09%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	82.23%	95.78%
CHEMBL3714130	P46095	G-protein coupled receptor 6	81.45%	97.36%
CHEMBL3194	P02766	Transthyretin	80.05%	90.71%

Plants that contains it

• Dasymaschalon sootepense

Cross-Links

• PubChem: 162964956
• LOTUS: LTS0189554
• wikiData: Q105131752