6-Acetyl-5-hydroxy-2-(4-methoxyphenyl)-7-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one

Details

• Internal ID: 1cc723d0-02e4-40b5-9f49-177b3e32c0c1
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
• IUPAC Name: 6-acetyl-5-hydroxy-2-(4-methoxyphenyl)-7-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one
• SMILES (Canonical): CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(C(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)OC)O)C(=O)C)O)O)O)O)O)O
• SMILES (Isomeric): CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(C(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)OC)O)C(=O)C)O)O)O)O)O)O
• InChI: InChI=1S/C30H34O15/c1-11(31)20-17(9-18-21(24(20)35)15(32)8-16(43-18)13-4-6-14(40-3)7-5-13)44-30-28(39)26(37)23(34)19(45-30)10-41-29-27(38)25(36)22(33)12(2)42-29/h4-9,12,19,22-23,25-30,33-39H,10H2,1-3H3
• InChI Key: IFPALQGTPZIJNI-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₃₄O₁₅
• Molecular Weight: 634.60 g/mol
• Exact Mass: 634.18977037 g/mol
• Topological Polar Surface Area (TPSA): 231.00 Ų
• XlogP: -0.80
• Atomic LogP (AlogP): -0.59
• H-Bond Acceptor: 15
• H-Bond Donor: 7
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5798	57.98%
Caco-2	-	0.8846	88.46%
Blood Brain Barrier	-	0.8500	85.00%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.6288	62.88%
OATP2B1 inhibitior	-	0.5708	57.08%
OATP1B1 inhibitior	-	0.4389	43.89%
OATP1B3 inhibitior	+	0.9332	93.32%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.8676	86.76%
P-glycoprotein inhibitior	-	0.6311	63.11%
P-glycoprotein substrate	+	0.6579	65.79%
CYP3A4 substrate	+	0.6422	64.22%
CYP2C9 substrate	-	0.8369	83.69%
CYP2D6 substrate	-	0.8582	85.82%
CYP3A4 inhibition	-	0.9367	93.67%
CYP2C9 inhibition	-	0.9199	91.99%
CYP2C19 inhibition	-	0.9471	94.71%
CYP2D6 inhibition	-	0.9524	95.24%
CYP1A2 inhibition	-	0.9340	93.40%
CYP2C8 inhibition	+	0.7150	71.50%
CYP inhibitory promiscuity	-	0.8338	83.38%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6854	68.54%
Eye corrosion	-	0.9898	98.98%
Eye irritation	-	0.9305	93.05%
Skin irritation	-	0.8534	85.34%
Skin corrosion	-	0.9590	95.90%
Ames mutagenesis	-	0.6164	61.64%
Human Ether-a-go-go-Related Gene inhibition	+	0.7139	71.39%
Micronuclear	+	0.7092	70.92%
Hepatotoxicity	-	0.7843	78.43%
skin sensitisation	-	0.9437	94.37%
Respiratory toxicity	-	0.6222	62.22%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.5125	51.25%
Nephrotoxicity	-	0.9504	95.04%
Acute Oral Toxicity (c)	III	0.6523	65.23%
Estrogen receptor binding	+	0.8159	81.59%
Androgen receptor binding	+	0.6637	66.37%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	+	0.6451	64.51%
Aromatase binding	+	0.5454	54.54%
PPAR gamma	+	0.6863	68.63%
Honey bee toxicity	-	0.7577	75.77%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.7400	74.00%
Fish aquatic toxicity	+	0.8939	89.39%

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	99.76%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.68%	85.14%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	97.80%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.77%	89.00%
CHEMBL2581	P07339	Cathepsin D	94.91%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.73%	86.33%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	93.70%	81.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.73%	96.09%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	91.44%	86.92%
CHEMBL3401	O75469	Pregnane X receptor	89.79%	94.73%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	89.69%	99.15%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	88.97%	87.67%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.78%	99.17%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	88.54%	95.89%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.81%	96.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.98%	95.56%
CHEMBL3714130	P46095	G-protein coupled receptor 6	83.44%	97.36%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.08%	95.50%
CHEMBL4208	P20618	Proteasome component C5	81.92%	90.00%

Plants that contains it

• Teucridium parvifolium

Cross-Links

• PubChem: 163031404
• LOTUS: LTS0041337
• wikiData: Q105112286