CID 73829948

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	44fc6ffa-fede-49b4-84d9-af2065dd916c
Taxonomy	Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
IUPAC Name	[3,5-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-4-[3-(4-hydroxyphenyl)prop-2-enoyloxy]oxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
SMILES (Canonical)	C1=CC(=CC=C1C=CC(=O)OCC2C(C(C(C(O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O)O)O)OC(=O)C=CC6=CC=C(C=C6)O)O)O
SMILES (Isomeric)	C1=CC(=CC=C1C=CC(=O)OCC2C(C(C(C(O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O)O)O)OC(=O)C=CC6=CC=C(C=C6)O)O)O
InChI	InChI=1S/C39H32O14/c40-24-9-1-21(2-10-24)5-15-33(45)49-20-32-36(47)38(53-34(46)16-6-22-3-11-25(41)12-4-22)37(48)39(52-32)50-27-17-28(43)35-29(44)19-30(51-31(35)18-27)23-7-13-26(42)14-8-23/h1-19,32,36-43,47-48H,20H2
InChI Key	LHMKSPOTCLVAKR-UHFFFAOYSA-N
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₃₉H₃₂O₁₄
Molecular Weight	724.70 g/mol
Exact Mass	724.17920569 g/mol
Topological Polar Surface Area (TPSA)	219.00 Å²
XlogP	4.90
Atomic LogP (AlogP)	3.99
H-Bond Acceptor	14
H-Bond Donor	6
Rotatable Bonds	10

Synonyms

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4H-1-Benzopyran-4-one, 7-[[3,6-bis-O-[3-(4-hydroxyphenyl)-1-oxo-2-propenyl]-beta-D-glucopyranosyl]oxy]-5-hydroxy-2-(4-hydroxyphenyl)-, (E,E)4H-1-Benzopyran-4-one, 7-[[3,6-bis-O-[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]-beta-D-glucopyranosyl]oxy]-5-hydroxy-2-(4-hydroxyphenyl)-

CID 73829948

[3,5-Dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-4-[3-(4-hydroxyphenyl)prop-2-enoyloxy]oxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8435	84.35%
Caco-2	-	0.8946	89.46%
Blood Brain Barrier	-	0.8000	80.00%
Human oral bioavailability	-	0.8143	81.43%
Subcellular localzation	Mitochondria	0.6410	64.10%
OATP2B1 inhibitior	-	0.5619	56.19%
OATP1B1 inhibitior	+	0.9095	90.95%
OATP1B3 inhibitior	+	0.8074	80.74%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.8117	81.17%
P-glycoprotein inhibitior	+	0.7234	72.34%
P-glycoprotein substrate	-	0.6399	63.99%
CYP3A4 substrate	+	0.6538	65.38%
CYP2C9 substrate	-	0.8064	80.64%
CYP2D6 substrate	-	0.8738	87.38%
CYP3A4 inhibition	-	0.8881	88.81%
CYP2C9 inhibition	-	0.8094	80.94%
CYP2C19 inhibition	-	0.8819	88.19%
CYP2D6 inhibition	-	0.9502	95.02%
CYP1A2 inhibition	-	0.9560	95.60%
CYP2C8 inhibition	+	0.8321	83.21%
CYP inhibitory promiscuity	-	0.6298	62.98%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6086	60.86%
Eye corrosion	-	0.9895	98.95%
Eye irritation	-	0.8900	89.00%
Skin irritation	-	0.7917	79.17%
Skin corrosion	-	0.9592	95.92%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4633	46.33%
Micronuclear	+	0.7292	72.92%
Hepatotoxicity	-	0.8125	81.25%
skin sensitisation	-	0.8672	86.72%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	-	0.9515	95.15%
Acute Oral Toxicity (c)	III	0.5161	51.61%
Estrogen receptor binding	+	0.7801	78.01%
Androgen receptor binding	+	0.8009	80.09%
Thyroid receptor binding	+	0.5669	56.69%
Glucocorticoid receptor binding	+	0.6170	61.70%
Aromatase binding	+	0.5421	54.21%
PPAR gamma	+	0.7349	73.49%
Honey bee toxicity	-	0.6716	67.16%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.9494	94.94%

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
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	99.54%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	98.81%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	97.89%	89.00%
CHEMBL3194	P02766	Transthyretin	97.38%	90.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.74%	86.33%
CHEMBL2581	P07339	Cathepsin D	92.11%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.52%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.46%	97.09%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	91.04%	99.15%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	90.34%	86.92%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.26%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	88.18%	94.73%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	87.73%	95.78%
CHEMBL3922	P50579	Methionine aminopeptidase 2	87.49%	97.28%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	86.91%	91.71%
CHEMBL242	Q92731	Estrogen receptor beta	86.76%	98.35%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	86.46%	95.64%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.08%	94.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.79%	96.00%
CHEMBL5255	O00206	Toll-like receptor 4	83.66%	92.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.09%	99.17%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.99%	95.89%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.91%	85.14%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	80.55%	83.57%
CHEMBL4630	O14757	Serine/threonine-protein kinase Chk1	80.01%	97.03%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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