[2-[2-(3,4-Dihydroxyphenyl)-3,5-dihydroxy-4-oxochromen-7-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl] 2-methylbutanoate

Details

• Internal ID: 19bf8b9d-7b83-4a0a-a0c6-2fe64b18393b
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
• IUPAC Name: [2-[2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-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)O)C4=CC(=C(C=C4)O)O)O)C)O
• SMILES (Isomeric): CCC(C)C(=O)OC1C(C(OC(C1O)OC2=CC(=C3C(=C2)OC(=C(C3=O)O)C4=CC(=C(C=C4)O)O)O)C)O
• InChI: InChI=1S/C26H28O12/c1-4-10(2)25(34)38-24-19(30)11(3)35-26(22(24)33)36-13-8-16(29)18-17(9-13)37-23(21(32)20(18)31)12-5-6-14(27)15(28)7-12/h5-11,19,22,24,26-30,32-33H,4H2,1-3H3
• InChI Key: CMWLNZXNMJIKCY-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₂₈O₁₂
• Molecular Weight: 532.50 g/mol
• Exact Mass: 532.15807632 g/mol
• Topological Polar Surface Area (TPSA): 192.00 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 2.09
• H-Bond Acceptor: 12
• H-Bond Donor: 6
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7444	74.44%
Caco-2	-	0.8715	87.15%
Blood Brain Barrier	-	0.8250	82.50%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.6578	65.78%
OATP2B1 inhibitior	-	0.5562	55.62%
OATP1B1 inhibitior	+	0.8779	87.79%
OATP1B3 inhibitior	+	0.8175	81.75%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.7389	73.89%
P-glycoprotein inhibitior	-	0.4833	48.33%
P-glycoprotein substrate	+	0.5491	54.91%
CYP3A4 substrate	+	0.6593	65.93%
CYP2C9 substrate	+	0.5881	58.81%
CYP2D6 substrate	-	0.8707	87.07%
CYP3A4 inhibition	-	0.9354	93.54%
CYP2C9 inhibition	-	0.8488	84.88%
CYP2C19 inhibition	-	0.9012	90.12%
CYP2D6 inhibition	-	0.9620	96.20%
CYP1A2 inhibition	-	0.8024	80.24%
CYP2C8 inhibition	+	0.8413	84.13%
CYP inhibitory promiscuity	-	0.7659	76.59%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6243	62.43%
Eye corrosion	-	0.9906	99.06%
Eye irritation	-	0.9033	90.33%
Skin irritation	-	0.8058	80.58%
Skin corrosion	-	0.9388	93.88%
Ames mutagenesis	+	0.5736	57.36%
Human Ether-a-go-go-Related Gene inhibition	-	0.4714	47.14%
Micronuclear	+	0.7100	71.00%
Hepatotoxicity	-	0.5500	55.00%
skin sensitisation	-	0.8958	89.58%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	-	0.9772	97.72%
Acute Oral Toxicity (c)	III	0.5822	58.22%
Estrogen receptor binding	+	0.8302	83.02%
Androgen receptor binding	+	0.7196	71.96%
Thyroid receptor binding	+	0.5680	56.80%
Glucocorticoid receptor binding	+	0.7151	71.51%
Aromatase binding	+	0.5195	51.95%
PPAR gamma	+	0.6346	63.46%
Honey bee toxicity	-	0.7654	76.54%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5950	59.50%
Fish aquatic toxicity	+	0.9888	98.88%

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	99.55%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	99.40%	91.49%
CHEMBL2581	P07339	Cathepsin D	99.00%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	98.04%	89.00%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	96.07%	95.64%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.44%	96.09%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	94.97%	99.15%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.22%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.84%	94.45%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.78%	94.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	92.75%	90.71%
CHEMBL3401	O75469	Pregnane X receptor	91.81%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.94%	99.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.93%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.23%	95.56%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	84.25%	86.92%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	83.17%	95.71%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.28%	95.89%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.23%	99.23%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	82.13%	93.65%
CHEMBL3714130	P46095	G-protein coupled receptor 6	80.48%	97.36%

Plants that contains it

• Sinocrassula indica

Cross-Links

• PubChem: 74079201
• LOTUS: LTS0196654
• wikiData: Q104965293