[4-[2-Hydroxy-5-[3-hydroxy-5,6-dimethoxy-4-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-yl]phenyl]-2-methylbutyl] acetate

Details

• Internal ID: 64cf80d6-64b8-4c17-8b26-d5b8b607b372
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
• IUPAC Name: [4-[2-hydroxy-5-[3-hydroxy-5,6-dimethoxy-4-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-yl]phenyl]-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)OC)O)O)COC(=O)C
• SMILES (Isomeric): 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)OC)O)O)COC(=O)C
• InChI: InChI=1S/C30H36O14/c1-13(12-41-14(2)32)5-6-15-9-16(7-8-17(15)33)27-25(37)23(35)21-18(42-27)10-19(28(39-3)29(21)40-4)43-30-26(38)24(36)22(34)20(11-31)44-30/h7-10,13,20,22,24,26,30-31,33-34,36-38H,5-6,11-12H2,1-4H3
• InChI Key: HZZDWLYOGZLAAP-UHFFFAOYSA-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: 1.80
• 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	-	0.5000	50.00%
Caco-2	-	0.8685	86.85%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.6549	65.49%
OATP2B1 inhibitior	-	0.5749	57.49%
OATP1B1 inhibitior	+	0.8594	85.94%
OATP1B3 inhibitior	+	0.9212	92.12%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.8762	87.62%
P-glycoprotein inhibitior	+	0.7156	71.56%
P-glycoprotein substrate	+	0.6713	67.13%
CYP3A4 substrate	+	0.6822	68.22%
CYP2C9 substrate	-	0.6191	61.91%
CYP2D6 substrate	-	0.8601	86.01%
CYP3A4 inhibition	-	0.9259	92.59%
CYP2C9 inhibition	-	0.8978	89.78%
CYP2C19 inhibition	-	0.8910	89.10%
CYP2D6 inhibition	-	0.9526	95.26%
CYP1A2 inhibition	-	0.8142	81.42%
CYP2C8 inhibition	+	0.7353	73.53%
CYP inhibitory promiscuity	-	0.9182	91.82%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.7109	71.09%
Eye corrosion	-	0.9898	98.98%
Eye irritation	-	0.9222	92.22%
Skin irritation	-	0.8406	84.06%
Skin corrosion	-	0.9533	95.33%
Ames mutagenesis	-	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6774	67.74%
Micronuclear	-	0.7100	71.00%
Hepatotoxicity	-	0.6250	62.50%
skin sensitisation	-	0.9312	93.12%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	-	0.9392	93.92%
Acute Oral Toxicity (c)	III	0.6477	64.77%
Estrogen receptor binding	+	0.8172	81.72%
Androgen receptor binding	+	0.6532	65.32%
Thyroid receptor binding	-	0.4936	49.36%
Glucocorticoid receptor binding	+	0.7167	71.67%
Aromatase binding	+	0.6668	66.68%
PPAR gamma	+	0.6499	64.99%
Honey bee toxicity	-	0.7258	72.58%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.7400	74.00%
Fish aquatic toxicity	+	0.9547	95.47%

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	99.83%	91.11%
CHEMBL2581	P07339	Cathepsin D	98.47%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.62%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	96.56%	89.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	96.37%	99.15%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	95.36%	94.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.01%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.80%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.97%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.25%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	91.90%	96.00%
CHEMBL3401	O75469	Pregnane X receptor	89.45%	94.73%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.92%	90.71%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	85.45%	94.33%
CHEMBL1937	Q92769	Histone deacetylase 2	84.55%	94.75%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.36%	92.62%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.60%	99.23%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.42%	95.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.39%	95.56%

Plants that contains it

• Duranta erecta

Cross-Links

• PubChem: 85422967
• LOTUS: LTS0010153
• wikiData: Q105035966