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

Details

• Internal ID: bd649ed1-e01c-40b9-ba03-d9cc15d087dc
• 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-3,5-dihydroxy-6-methyloxan-4-yl] 2-methylbutanoate
• SMILES (Canonical): CCC(C)C(=O)OC1C(C(OC(C1O)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)C)O
• SMILES (Isomeric): CCC(C)C(=O)OC1C(C(OC(C1O)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)C)O
• InChI: InChI=1S/C34H40O17/c1-5-13(2)32(44)50-29-23(39)14(3)45-33(26(29)42)47-18-10-19(38)22-20(11-18)48-28(16-6-8-17(37)9-7-16)31(25(22)41)51-34-27(43)30(46-15(4)36)24(40)21(12-35)49-34/h6-11,13-14,21,23-24,26-27,29-30,33-35,37-40,42-43H,5,12H2,1-4H3
• InChI Key: HBPXBADZAWYAGF-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₄H₄₀O₁₇
• Molecular Weight: 720.70 g/mol
• Exact Mass: 720.22654980 g/mol
• Topological Polar Surface Area (TPSA): 257.00 Ų
• XlogP: 2.00
• Atomic LogP (AlogP): 0.42
• H-Bond Acceptor: 17
• H-Bond Donor: 7
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8573	85.73%
Caco-2	-	0.8818	88.18%
Blood Brain Barrier	-	0.8250	82.50%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Mitochondria	0.6654	66.54%
OATP2B1 inhibitior	-	0.5592	55.92%
OATP1B1 inhibitior	+	0.8566	85.66%
OATP1B3 inhibitior	-	0.2427	24.27%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.7891	78.91%
P-glycoprotein inhibitior	+	0.6813	68.13%
P-glycoprotein substrate	+	0.5975	59.75%
CYP3A4 substrate	+	0.6746	67.46%
CYP2C9 substrate	+	0.5918	59.18%
CYP2D6 substrate	-	0.8722	87.22%
CYP3A4 inhibition	-	0.9285	92.85%
CYP2C9 inhibition	-	0.7810	78.10%
CYP2C19 inhibition	-	0.8661	86.61%
CYP2D6 inhibition	-	0.9743	97.43%
CYP1A2 inhibition	-	0.8181	81.81%
CYP2C8 inhibition	+	0.7412	74.12%
CYP inhibitory promiscuity	-	0.7671	76.71%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6942	69.42%
Eye corrosion	-	0.9911	99.11%
Eye irritation	-	0.9117	91.17%
Skin irritation	-	0.8573	85.73%
Skin corrosion	-	0.9607	96.07%
Ames mutagenesis	-	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3753	37.53%
Micronuclear	+	0.5774	57.74%
Hepatotoxicity	-	0.6000	60.00%
skin sensitisation	-	0.9122	91.22%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	-	0.8853	88.53%
Acute Oral Toxicity (c)	III	0.6517	65.17%
Estrogen receptor binding	+	0.8009	80.09%
Androgen receptor binding	+	0.7141	71.41%
Thyroid receptor binding	+	0.5333	53.33%
Glucocorticoid receptor binding	+	0.6757	67.57%
Aromatase binding	+	0.5610	56.10%
PPAR gamma	+	0.7278	72.78%
Honey bee toxicity	-	0.7260	72.60%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6550	65.50%
Fish aquatic toxicity	+	0.9515	95.15%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.31%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.20%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	98.04%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.70%	96.09%
CHEMBL1951	P21397	Monoamine oxidase A	95.38%	91.49%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.35%	94.45%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	95.10%	95.64%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	95.01%	94.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.88%	85.14%
CHEMBL3401	O75469	Pregnane X receptor	91.92%	94.73%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	91.86%	99.15%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.83%	86.33%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	91.81%	86.92%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	90.67%	95.89%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.96%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.18%	95.56%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	84.59%	94.80%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	83.35%	95.78%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.88%	97.09%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	81.11%	95.71%

Plants that contains it

• Sinocrassula indica

Cross-Links

• PubChem: 162935161
• LOTUS: LTS0271306
• wikiData: Q105025434