[2-[5,7-Dihydroxy-2-[4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-oxochromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3-[3-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate

Details

• Internal ID: 2d68d49c-5e47-4efb-b750-0d8151ba0498
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides
• IUPAC Name: [2-[5,7-dihydroxy-2-[4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-oxochromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3-[3-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate
• InChI: InChI=1S/C42H46O24/c43-11-24-32(53)36(57)40(66-27(50)6-2-14-1-5-20(17(47)7-14)62-41-37(58)34(55)30(51)25(12-44)64-41)39(61-24)29-19(49)10-23-28(33(29)54)18(48)9-21(60-23)15-3-4-16(46)22(8-15)63-42-38(59)35(56)31(52)26(13-45)65-42/h1-10,24-26,30-32,34-47,49,51-59H,11-13H2
• InChI Key: LEVGPHANHFWKPD-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₂H₄₆O₂₄
• Molecular Weight: 934.80 g/mol
• Exact Mass: 934.23790233 g/mol
• Topological Polar Surface Area (TPSA): 402.00 Ų
• XlogP: -1.80
• Atomic LogP (AlogP): -3.58
• H-Bond Acceptor: 24
• H-Bond Donor: 15
• Rotatable Bonds: 12

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5570	55.70%
Caco-2	-	0.8678	86.78%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.7714	77.14%
Subcellular localzation	Mitochondria	0.5040	50.40%
OATP2B1 inhibitior	-	0.7124	71.24%
OATP1B1 inhibitior	+	0.8648	86.48%
OATP1B3 inhibitior	+	0.9786	97.86%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.7555	75.55%
P-glycoprotein inhibitior	+	0.7329	73.29%
P-glycoprotein substrate	-	0.5290	52.90%
CYP3A4 substrate	+	0.6726	67.26%
CYP2C9 substrate	-	0.8109	81.09%
CYP2D6 substrate	-	0.8704	87.04%
CYP3A4 inhibition	-	0.9209	92.09%
CYP2C9 inhibition	-	0.8990	89.90%
CYP2C19 inhibition	-	0.8708	87.08%
CYP2D6 inhibition	-	0.9370	93.70%
CYP1A2 inhibition	-	0.9325	93.25%
CYP2C8 inhibition	+	0.8241	82.41%
CYP inhibitory promiscuity	-	0.7843	78.43%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6850	68.50%
Eye corrosion	-	0.9921	99.21%
Eye irritation	-	0.8990	89.90%
Skin irritation	-	0.8335	83.35%
Skin corrosion	-	0.9579	95.79%
Ames mutagenesis	-	0.5429	54.29%
Human Ether-a-go-go-Related Gene inhibition	+	0.7823	78.23%
Micronuclear	+	0.6533	65.33%
Hepatotoxicity	-	0.8571	85.71%
skin sensitisation	-	0.8754	87.54%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	-	0.9796	97.96%
Acute Oral Toxicity (c)	IV	0.4410	44.10%
Estrogen receptor binding	+	0.7535	75.35%
Androgen receptor binding	+	0.7188	71.88%
Thyroid receptor binding	+	0.5960	59.60%
Glucocorticoid receptor binding	+	0.6483	64.83%
Aromatase binding	+	0.5628	56.28%
PPAR gamma	+	0.7480	74.80%
Honey bee toxicity	-	0.6685	66.85%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.7000	70.00%
Fish aquatic toxicity	+	0.9324	93.24%

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	99.68%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	98.22%	89.00%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	97.36%	83.57%
CHEMBL1951	P21397	Monoamine oxidase A	96.69%	91.49%
CHEMBL3194	P02766	Transthyretin	95.40%	90.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.14%	86.33%
CHEMBL2581	P07339	Cathepsin D	94.40%	98.95%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	92.06%	96.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	91.72%	86.92%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	91.13%	96.21%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	91.09%	99.15%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	89.88%	95.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.52%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.13%	97.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.32%	99.17%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	86.73%	95.78%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	84.77%	83.00%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	83.63%	91.71%
CHEMBL3401	O75469	Pregnane X receptor	83.63%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.39%	94.45%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.89%	94.00%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	81.88%	97.33%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	81.44%	89.34%
CHEMBL3922	P50579	Methionine aminopeptidase 2	80.19%	97.28%

Plants that contains it

• Gentiana burseri

Cross-Links

• PubChem: 162895677
• LOTUS: LTS0049792
• wikiData: Q105150809