[2-[5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl] 3,5-dihydroxy-4-methoxybenzoate

Details

• Internal ID: a8dbcb65-e244-40e8-a52e-449f18aa17ad
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides
• IUPAC Name: [2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl] 3,5-dihydroxy-4-methoxybenzoate
• SMILES (Canonical): CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)O)OC(=O)C5=CC(=C(C(=C5)O)OC)O)O
• SMILES (Isomeric): CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)O)OC(=O)C5=CC(=C(C(=C5)O)OC)O)O
• InChI: InChI=1S/C29H26O14/c1-11-21(35)26(42-28(38)13-7-17(33)25(39-2)18(34)8-13)23(37)29(40-11)43-27-22(36)20-16(32)9-15(31)10-19(20)41-24(27)12-3-5-14(30)6-4-12/h3-11,21,23,26,29-35,37H,1-2H3
• InChI Key: AYSKZHKNQWJAPA-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₂₆O₁₄
• Molecular Weight: 598.50 g/mol
• Exact Mass: 598.13225550 g/mol
• Topological Polar Surface Area (TPSA): 222.00 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 2.07
• H-Bond Acceptor: 14
• H-Bond Donor: 7
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8310	83.10%
Caco-2	-	0.8493	84.93%
Blood Brain Barrier	-	0.9250	92.50%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.6819	68.19%
OATP2B1 inhibitior	+	0.5777	57.77%
OATP1B1 inhibitior	+	0.7664	76.64%
OATP1B3 inhibitior	+	0.8600	86.00%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.8584	85.84%
P-glycoprotein inhibitior	+	0.7168	71.68%
P-glycoprotein substrate	+	0.5918	59.18%
CYP3A4 substrate	+	0.6798	67.98%
CYP2C9 substrate	-	0.6667	66.67%
CYP2D6 substrate	-	0.8650	86.50%
CYP3A4 inhibition	-	0.7027	70.27%
CYP2C9 inhibition	-	0.6494	64.94%
CYP2C19 inhibition	-	0.8050	80.50%
CYP2D6 inhibition	-	0.8749	87.49%
CYP1A2 inhibition	-	0.8188	81.88%
CYP2C8 inhibition	+	0.8758	87.58%
CYP inhibitory promiscuity	-	0.5823	58.23%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5758	57.58%
Eye corrosion	-	0.9862	98.62%
Eye irritation	-	0.8812	88.12%
Skin irritation	-	0.7244	72.44%
Skin corrosion	-	0.9414	94.14%
Ames mutagenesis	-	0.5037	50.37%
Human Ether-a-go-go-Related Gene inhibition	+	0.7005	70.05%
Micronuclear	+	0.9200	92.00%
Hepatotoxicity	-	0.5375	53.75%
skin sensitisation	-	0.9375	93.75%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	-	0.8905	89.05%
Acute Oral Toxicity (c)	III	0.5371	53.71%
Estrogen receptor binding	+	0.7575	75.75%
Androgen receptor binding	+	0.7305	73.05%
Thyroid receptor binding	+	0.5801	58.01%
Glucocorticoid receptor binding	+	0.7575	75.75%
Aromatase binding	-	0.5559	55.59%
PPAR gamma	+	0.6876	68.76%
Honey bee toxicity	-	0.7906	79.06%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.9283	92.83%

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	98.76%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	98.16%	89.00%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	97.94%	95.64%
CHEMBL2581	P07339	Cathepsin D	97.35%	98.95%
CHEMBL1951	P21397	Monoamine oxidase A	97.27%	91.49%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.54%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	94.43%	94.00%
CHEMBL3194	P02766	Transthyretin	92.69%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.21%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.58%	96.09%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	87.12%	94.42%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.05%	99.23%
CHEMBL4208	P20618	Proteasome component C5	85.44%	90.00%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	85.02%	95.78%
CHEMBL3401	O75469	Pregnane X receptor	84.46%	94.73%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.22%	90.71%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	83.70%	81.11%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.84%	95.89%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	82.29%	83.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.21%	95.56%
CHEMBL2535	P11166	Glucose transporter	81.00%	98.75%
CHEMBL340	P08684	Cytochrome P450 3A4	80.16%	91.19%

Plants that contains it

• Pterogyne nitens

Cross-Links

• PubChem: 74343916
• LOTUS: LTS0155973
• wikiData: Q104921358