5-Hydroxy-7-methoxy-2-[4-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxyphenyl]chromen-4-one

Details

• Internal ID: 0c9e776c-b514-4f1b-83e8-d637c502a155
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides
• IUPAC Name: 5-hydroxy-7-methoxy-2-[4-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxyphenyl]chromen-4-one
• SMILES (Canonical): CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC=C(C=C3)C4=CC(=O)C5=C(C=C(C=C5O4)OC)O)O)O)O)O)O)O
• SMILES (Isomeric): CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC=C(C=C3)C4=CC(=O)C5=C(C=C(C=C5O4)OC)O)O)O)O)O)O)O
• InChI: InChI=1S/C28H32O14/c1-11-21(31)23(33)25(35)27(39-11)38-10-19-22(32)24(34)26(36)28(42-19)40-13-5-3-12(4-6-13)17-9-16(30)20-15(29)7-14(37-2)8-18(20)41-17/h3-9,11,19,21-29,31-36H,10H2,1-2H3
• InChI Key: VTRRFKDPSXAMGW-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₃₂O₁₄
• Molecular Weight: 592.50 g/mol
• Exact Mass: 592.17920569 g/mol
• Topological Polar Surface Area (TPSA): 214.00 Ų
• XlogP: -0.50
• Atomic LogP (AlogP): -0.80
• H-Bond Acceptor: 14
• H-Bond Donor: 7
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5129	51.29%
Caco-2	-	0.8659	86.59%
Blood Brain Barrier	-	0.8750	87.50%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.7197	71.97%
OATP2B1 inhibitior	-	0.7097	70.97%
OATP1B1 inhibitior	+	0.9030	90.30%
OATP1B3 inhibitior	+	0.9480	94.80%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.5755	57.55%
P-glycoprotein inhibitior	-	0.5759	57.59%
P-glycoprotein substrate	+	0.5840	58.40%
CYP3A4 substrate	+	0.5685	56.85%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8527	85.27%
CYP3A4 inhibition	-	0.8625	86.25%
CYP2C9 inhibition	-	0.9259	92.59%
CYP2C19 inhibition	-	0.9289	92.89%
CYP2D6 inhibition	-	0.9201	92.01%
CYP1A2 inhibition	-	0.9339	93.39%
CYP2C8 inhibition	+	0.6918	69.18%
CYP inhibitory promiscuity	-	0.6937	69.37%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.6511	65.11%
Eye corrosion	-	0.9884	98.84%
Eye irritation	-	0.9263	92.63%
Skin irritation	-	0.8266	82.66%
Skin corrosion	-	0.9635	96.35%
Ames mutagenesis	-	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5118	51.18%
Micronuclear	+	0.7192	71.92%
Hepatotoxicity	-	0.8625	86.25%
skin sensitisation	-	0.9465	94.65%
Respiratory toxicity	-	0.6111	61.11%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	-	0.6625	66.25%
Nephrotoxicity	-	0.9413	94.13%
Acute Oral Toxicity (c)	III	0.7286	72.86%
Estrogen receptor binding	+	0.7592	75.92%
Androgen receptor binding	+	0.5903	59.03%
Thyroid receptor binding	+	0.5337	53.37%
Glucocorticoid receptor binding	+	0.5432	54.32%
Aromatase binding	+	0.5382	53.82%
PPAR gamma	+	0.7052	70.52%
Honey bee toxicity	-	0.7720	77.20%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.8051	80.51%

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	99.61%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	97.72%	94.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.04%	85.14%
CHEMBL2581	P07339	Cathepsin D	96.46%	98.95%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	95.91%	99.15%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.10%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.14%	86.33%
CHEMBL1951	P21397	Monoamine oxidase A	92.25%	91.49%
CHEMBL3714130	P46095	G-protein coupled receptor 6	91.60%	97.36%
CHEMBL3401	O75469	Pregnane X receptor	90.95%	94.73%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.17%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.11%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.02%	96.09%
CHEMBL1907	P15144	Aminopeptidase N	89.01%	93.31%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.66%	99.17%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	86.44%	86.92%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.27%	95.89%
CHEMBL3194	P02766	Transthyretin	83.74%	90.71%
CHEMBL4208	P20618	Proteasome component C5	83.28%	90.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.41%	95.89%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.59%	90.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162890401
• LOTUS: LTS0214849
• wikiData: Q105292962