[2-[3-[4-Acetyloxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl] 2-methylpropanoate

Details

• Internal ID: 2d55534e-2d9c-4f5d-8592-f452bd2dbd7d
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
• IUPAC Name: [2-[3-[4-acetyloxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl] 2-methylpropanoate
• SMILES (Canonical): CC1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)OC4C(C(C(C(O4)CO)O)OC(=O)C)O)C5=CC=C(C=C5)O)O)OC(=O)C(C)C)O)O
• SMILES (Isomeric): CC1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)OC4C(C(C(C(O4)CO)O)OC(=O)C)O)C5=CC=C(C=C5)O)O)OC(=O)C(C)C)O)O
• InChI: InChI=1S/C33H38O17/c1-12(2)31(43)49-30-25(41)22(38)13(3)44-33(30)46-17-9-18(37)21-19(10-17)47-27(15-5-7-16(36)8-6-15)29(24(21)40)50-32-26(42)28(45-14(4)35)23(39)20(11-34)48-32/h5-10,12-13,20,22-23,25-26,28,30,32-34,36-39,41-42H,11H2,1-4H3
• InChI Key: UEZGSHQXPWLDNR-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₃H₃₈O₁₇
• Molecular Weight: 706.60 g/mol
• Exact Mass: 706.21089974 g/mol
• Topological Polar Surface Area (TPSA): 257.00 Ų
• XlogP: 1.60
• Atomic LogP (AlogP): 0.03
• H-Bond Acceptor: 17
• H-Bond Donor: 7
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7064	70.64%
Caco-2	-	0.8945	89.45%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Mitochondria	0.7305	73.05%
OATP2B1 inhibitior	-	0.5585	55.85%
OATP1B1 inhibitior	+	0.8757	87.57%
OATP1B3 inhibitior	+	0.8583	85.83%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	+	0.9247	92.47%
P-glycoprotein inhibitior	+	0.6865	68.65%
P-glycoprotein substrate	+	0.5856	58.56%
CYP3A4 substrate	+	0.6821	68.21%
CYP2C9 substrate	+	0.5586	55.86%
CYP2D6 substrate	-	0.8780	87.80%
CYP3A4 inhibition	-	0.9323	93.23%
CYP2C9 inhibition	-	0.8694	86.94%
CYP2C19 inhibition	-	0.9233	92.33%
CYP2D6 inhibition	-	0.9681	96.81%
CYP1A2 inhibition	-	0.8645	86.45%
CYP2C8 inhibition	+	0.7314	73.14%
CYP inhibitory promiscuity	-	0.8720	87.20%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.7202	72.02%
Eye corrosion	-	0.9914	99.14%
Eye irritation	-	0.9045	90.45%
Skin irritation	-	0.8590	85.90%
Skin corrosion	-	0.9590	95.90%
Ames mutagenesis	-	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8178	81.78%
Micronuclear	+	0.5933	59.33%
Hepatotoxicity	-	0.6375	63.75%
skin sensitisation	-	0.9126	91.26%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	-	0.8858	88.58%
Acute Oral Toxicity (c)	III	0.6533	65.33%
Estrogen receptor binding	+	0.7791	77.91%
Androgen receptor binding	+	0.6792	67.92%
Thyroid receptor binding	+	0.5436	54.36%
Glucocorticoid receptor binding	+	0.6404	64.04%
Aromatase binding	+	0.5183	51.83%
PPAR gamma	+	0.6836	68.36%
Honey bee toxicity	-	0.6867	68.67%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	+	0.9246	92.46%

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	99.61%	91.11%
CHEMBL2581	P07339	Cathepsin D	98.83%	98.95%
CHEMBL1951	P21397	Monoamine oxidase A	98.66%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	98.11%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	95.65%	94.00%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	95.51%	95.64%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.21%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.68%	94.45%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	94.25%	99.15%
CHEMBL3401	O75469	Pregnane X receptor	93.66%	94.73%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.19%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.49%	86.33%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	90.50%	95.89%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.55%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.52%	95.56%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	85.78%	86.92%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	85.51%	95.78%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	85.29%	94.80%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.72%	97.09%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	83.59%	93.10%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	80.14%	95.71%

Plants that contains it

• Sinocrassula indica

Cross-Links

• PubChem: 162843209
• LOTUS: LTS0004865
• wikiData: Q105271228