[3,4,5-Trihydroxy-6-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl but-2-enoate

Details

• Internal ID: ecfebca0-dec8-4cde-8426-ad61402ea1fd
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
• IUPAC Name: [3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl but-2-enoate
• SMILES (Canonical): CC=CC(=O)OCC1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(=CC3=O)C4=CC(=C(C=C4)O)OC)O)O)O)O
• SMILES (Isomeric): CC=CC(=O)OCC1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(=CC3=O)C4=CC(=C(C=C4)O)OC)O)O)O)O
• InChI: InChI=1S/C26H26O12/c1-3-4-21(30)35-11-20-23(31)24(32)25(33)26(38-20)36-13-8-15(28)22-16(29)10-17(37-19(22)9-13)12-5-6-14(27)18(7-12)34-2/h3-10,20,23-28,31-33H,11H2,1-2H3
• InChI Key: OAZSPRBLFZZMMR-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₂₆O₁₂
• Molecular Weight: 530.50 g/mol
• Exact Mass: 530.14242626 g/mol
• Topological Polar Surface Area (TPSA): 181.00 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 1.19
• H-Bond Acceptor: 12
• H-Bond Donor: 5
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.5497	54.97%
Caco-2	-	0.8709	87.09%
Blood Brain Barrier	-	0.8500	85.00%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.5992	59.92%
OATP2B1 inhibitior	-	0.6992	69.92%
OATP1B1 inhibitior	+	0.9096	90.96%
OATP1B3 inhibitior	+	0.9722	97.22%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.7457	74.57%
P-glycoprotein inhibitior	+	0.5978	59.78%
P-glycoprotein substrate	-	0.5422	54.22%
CYP3A4 substrate	+	0.6268	62.68%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8718	87.18%
CYP3A4 inhibition	-	0.8455	84.55%
CYP2C9 inhibition	-	0.8273	82.73%
CYP2C19 inhibition	-	0.8803	88.03%
CYP2D6 inhibition	-	0.9211	92.11%
CYP1A2 inhibition	-	0.9283	92.83%
CYP2C8 inhibition	+	0.8177	81.77%
CYP inhibitory promiscuity	-	0.7127	71.27%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.6664	66.64%
Eye corrosion	-	0.9899	98.99%
Eye irritation	-	0.9211	92.11%
Skin irritation	-	0.8297	82.97%
Skin corrosion	-	0.9490	94.90%
Ames mutagenesis	-	0.5792	57.92%
Human Ether-a-go-go-Related Gene inhibition	+	0.6803	68.03%
Micronuclear	+	0.7392	73.92%
Hepatotoxicity	-	0.9125	91.25%
skin sensitisation	-	0.9104	91.04%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	-	0.9217	92.17%
Acute Oral Toxicity (c)	III	0.5896	58.96%
Estrogen receptor binding	+	0.8350	83.50%
Androgen receptor binding	+	0.6422	64.22%
Thyroid receptor binding	-	0.4936	49.36%
Glucocorticoid receptor binding	+	0.7602	76.02%
Aromatase binding	+	0.5315	53.15%
PPAR gamma	+	0.7363	73.63%
Honey bee toxicity	-	0.7177	71.77%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.9512	95.12%

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	99.04%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	96.48%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	95.98%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.36%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.98%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.75%	85.14%
CHEMBL3194	P02766	Transthyretin	92.41%	90.71%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	90.30%	99.15%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.00%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.50%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	89.49%	94.73%
CHEMBL2581	P07339	Cathepsin D	89.30%	98.95%
CHEMBL1951	P21397	Monoamine oxidase A	88.21%	91.49%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.48%	90.71%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.84%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.95%	95.89%
CHEMBL3438	Q05513	Protein kinase C zeta	83.21%	88.48%
CHEMBL1907	P15144	Aminopeptidase N	83.16%	93.31%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	83.11%	86.92%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.45%	96.00%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	82.03%	95.64%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	81.87%	95.78%
CHEMBL3714130	P46095	G-protein coupled receptor 6	80.43%	97.36%

Plants that contains it

• Thermopsis alterniflora

Cross-Links

• PubChem: 73188638
• LOTUS: LTS0218347
• wikiData: Q105188911