[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-[4-hydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxyphenyl]-5-oxo-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-7-yl]oxyoxan-2-yl]methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

Details

• Internal ID: 9c7fb7e5-c767-408e-8fa7-a16dc7e5e1cc
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid 3p-O-p-coumaroyl glycosides
• IUPAC Name: [(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-[4-hydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxyphenyl]-5-oxo-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-7-yl]oxyoxan-2-yl]methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
• InChI: InChI=1S/C55H60O29/c1-72-31-11-22(12-32(73-2)41(31)61)5-9-39(59)76-20-37-44(64)47(67)49(69)53(83-37)78-25-16-28(58)26-18-35(81-55-50(70)46(66)43(63)36(19-56)82-55)52(79-29(26)17-25)24-7-8-27(57)30(15-24)80-54-51(71)48(68)45(65)38(84-54)21-77-40(60)10-6-23-13-33(74-3)42(62)34(14-23)75-4/h5-18,36-38,43-51,53-57,61-71H,19-21H2,1-4H3/t36-,37+,38-,43-,44-,45-,46+,47+,48-,49-,50+,51-,53-,54-,55-/m1/s1
• InChI Key: ICIBLPUNJLISNS-VCWNRGAVSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₅H₆₀O₂₉
• Molecular Weight: 1185.00 g/mol
• Exact Mass: 1184.32202587 g/mol
• Topological Polar Surface Area (TPSA): 434.00 Ų
• XlogP: -0.90
• Atomic LogP (AlogP): -1.37
• H-Bond Acceptor: 29
• H-Bond Donor: 13
• Rotatable Bonds: 20

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5284	52.84%
Caco-2	-	0.8595	85.95%
Blood Brain Barrier	-	0.8000	80.00%
Human oral bioavailability	-	0.7714	77.14%
Subcellular localzation	Mitochondria	0.4963	49.63%
OATP2B1 inhibitior	-	0.7195	71.95%
OATP1B1 inhibitior	+	0.8768	87.68%
OATP1B3 inhibitior	+	0.9721	97.21%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.9556	95.56%
P-glycoprotein inhibitior	+	0.7460	74.60%
P-glycoprotein substrate	+	0.5000	50.00%
CYP3A4 substrate	+	0.6770	67.70%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8600	86.00%
CYP3A4 inhibition	-	0.9320	93.20%
CYP2C9 inhibition	-	0.8977	89.77%
CYP2C19 inhibition	-	0.9209	92.09%
CYP2D6 inhibition	-	0.9517	95.17%
CYP1A2 inhibition	-	0.9398	93.98%
CYP2C8 inhibition	+	0.8332	83.32%
CYP inhibitory promiscuity	-	0.7831	78.31%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6541	65.41%
Eye corrosion	-	0.9898	98.98%
Eye irritation	-	0.8975	89.75%
Skin irritation	-	0.8479	84.79%
Skin corrosion	-	0.9548	95.48%
Ames mutagenesis	-	0.5928	59.28%
Human Ether-a-go-go-Related Gene inhibition	+	0.7880	78.80%
Micronuclear	+	0.6333	63.33%
Hepatotoxicity	-	0.7750	77.50%
skin sensitisation	-	0.8995	89.95%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	-	0.9111	91.11%
Acute Oral Toxicity (c)	III	0.6211	62.11%
Estrogen receptor binding	+	0.7134	71.34%
Androgen receptor binding	+	0.7043	70.43%
Thyroid receptor binding	+	0.6486	64.86%
Glucocorticoid receptor binding	+	0.7071	70.71%
Aromatase binding	+	0.5828	58.28%
PPAR gamma	+	0.7693	76.93%
Honey bee toxicity	-	0.7050	70.50%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.9012	90.12%

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	99.22%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	97.53%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	97.19%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	96.20%	96.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.96%	96.09%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	93.16%	99.15%
CHEMBL2581	P07339	Cathepsin D	92.69%	98.95%
CHEMBL3194	P02766	Transthyretin	92.44%	90.71%
CHEMBL1951	P21397	Monoamine oxidase A	91.93%	91.49%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.51%	99.17%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.26%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.05%	95.56%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	90.72%	86.92%
CHEMBL3401	O75469	Pregnane X receptor	89.77%	94.73%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.64%	97.09%
CHEMBL4940	P07195	L-lactate dehydrogenase B chain	87.52%	95.53%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.06%	95.89%
CHEMBL241	Q14432	Phosphodiesterase 3A	86.08%	92.94%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.84%	85.14%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	85.02%	96.21%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.69%	94.33%
CHEMBL3922	P50579	Methionine aminopeptidase 2	82.81%	97.28%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	81.99%	95.83%
CHEMBL5255	O00206	Toll-like receptor 4	80.49%	92.50%

Plants that contains it

• Phalaenopsis sanderiana

Cross-Links

• PubChem: 163192074
• LOTUS: LTS0192978
• wikiData: Q105110993