[(2S)-4-[5-[3,5-dihydroxy-6-methoxy-4-oxo-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-yl]-2-methoxyphenyl]-2-methylbutyl] acetate

Details

• Internal ID: 0a5d977b-efa3-4133-aef8-c5ae27d3c2cf
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
• IUPAC Name: [(2S)-4-[5-[3,5-dihydroxy-6-methoxy-4-oxo-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-yl]-2-methoxyphenyl]-2-methylbutyl] acetate
• SMILES (Canonical): CC(CCC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)OC)O)O)OC)COC(=O)C
• SMILES (Isomeric): C[C@@H](CCC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC)O)O)OC)COC(=O)C
• InChI: InChI=1S/C30H36O14/c1-13(12-41-14(2)32)5-6-15-9-16(7-8-17(15)39-3)28-26(37)23(34)21-18(42-28)10-19(29(40-4)24(21)35)43-30-27(38)25(36)22(33)20(11-31)44-30/h7-10,13,20,22,25,27,30-31,33,35-38H,5-6,11-12H2,1-4H3/t13-,20+,22+,25-,27+,30-/m0/s1
• InChI Key: RKALOQXJCHTVHF-ZUKPDCLCSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₃₆O₁₄
• Molecular Weight: 620.60 g/mol
• Exact Mass: 620.21050582 g/mol
• Topological Polar Surface Area (TPSA): 211.00 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 1.20
• H-Bond Acceptor: 14
• H-Bond Donor: 6
• Rotatable Bonds: 11

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5376	53.76%
Caco-2	-	0.8653	86.53%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.6753	67.53%
OATP2B1 inhibitior	-	0.5758	57.58%
OATP1B1 inhibitior	+	0.8642	86.42%
OATP1B3 inhibitior	+	0.9015	90.15%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.8478	84.78%
P-glycoprotein inhibitior	+	0.7035	70.35%
P-glycoprotein substrate	+	0.6994	69.94%
CYP3A4 substrate	+	0.6936	69.36%
CYP2C9 substrate	-	0.6215	62.15%
CYP2D6 substrate	-	0.8665	86.65%
CYP3A4 inhibition	-	0.8788	87.88%
CYP2C9 inhibition	-	0.8895	88.95%
CYP2C19 inhibition	-	0.8722	87.22%
CYP2D6 inhibition	-	0.9576	95.76%
CYP1A2 inhibition	-	0.7925	79.25%
CYP2C8 inhibition	+	0.7709	77.09%
CYP inhibitory promiscuity	-	0.9136	91.36%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.7080	70.80%
Eye corrosion	-	0.9904	99.04%
Eye irritation	-	0.9217	92.17%
Skin irritation	-	0.8325	83.25%
Skin corrosion	-	0.9524	95.24%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6513	65.13%
Micronuclear	-	0.7400	74.00%
Hepatotoxicity	-	0.6875	68.75%
skin sensitisation	-	0.9297	92.97%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	-	0.9154	91.54%
Acute Oral Toxicity (c)	III	0.5858	58.58%
Estrogen receptor binding	+	0.8009	80.09%
Androgen receptor binding	+	0.5866	58.66%
Thyroid receptor binding	-	0.5108	51.08%
Glucocorticoid receptor binding	+	0.7017	70.17%
Aromatase binding	+	0.6535	65.35%
PPAR gamma	+	0.6101	61.01%
Honey bee toxicity	-	0.6902	69.02%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.7000	70.00%
Fish aquatic toxicity	+	0.9585	95.85%

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	99.28%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.13%	96.09%
CHEMBL2581	P07339	Cathepsin D	98.00%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	97.35%	89.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.99%	85.14%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	95.57%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.70%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.50%	99.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	92.69%	96.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.07%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	91.04%	94.73%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.02%	90.71%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	87.05%	99.15%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.68%	92.62%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.63%	95.50%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.74%	94.33%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.16%	95.89%
CHEMBL1937	Q92769	Histone deacetylase 2	81.74%	94.75%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	81.47%	95.64%
CHEMBL2413	P32246	C-C chemokine receptor type 1	80.99%	89.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.38%	95.56%

Plants that contains it

• Duranta erecta

Cross-Links

• PubChem: 162852241
• LOTUS: LTS0205148
• wikiData: Q105238276