[5-Hydroxy-6-[[2-(hydroxymethyl)-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-2-methyl-4-[3,4,5-trihydroxy-6-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxyoxan-3-yl] 3-(4-methoxyphenyl)prop-2-enoate

Details

• Internal ID: 720c43d2-b4a0-4c68-a9bc-63d106982f9e
• Taxonomy: Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Coumaric acids and derivatives
• IUPAC Name: [5-hydroxy-6-[[2-(hydroxymethyl)-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-2-methyl-4-[3,4,5-trihydroxy-6-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxyoxan-3-yl] 3-(4-methoxyphenyl)prop-2-enoate
• InChI: InChI=1S/C47H58O24/c1-20-39(67-30(52)13-7-21-4-9-23(60-2)10-5-21)41(69-44-36(57)35(56)33(54)28(66-44)18-63-29(51)12-8-22-6-11-25(50)26(16-22)61-3)38(59)46(64-20)68-40-24-14-15-62-43(31(24)47(19-49)42(40)71-47)70-45-37(58)34(55)32(53)27(17-48)65-45/h4-16,20,24,27-28,31-46,48-50,53-59H,17-19H2,1-3H3
• InChI Key: OLJBABKYJJRLJX-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₇H₅₈O₂₄
• Molecular Weight: 1006.90 g/mol
• Exact Mass: 1006.33180271 g/mol
• Topological Polar Surface Area (TPSA): 351.00 Ų
• XlogP: -1.60
• Atomic LogP (AlogP): -2.66
• H-Bond Acceptor: 24
• H-Bond Donor: 10
• Rotatable Bonds: 17

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.5425	54.25%
Caco-2	-	0.8691	86.91%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.8286	82.86%
Subcellular localzation	Mitochondria	0.4986	49.86%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8082	80.82%
OATP1B3 inhibitior	+	0.9574	95.74%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.7951	79.51%
P-glycoprotein inhibitior	+	0.7342	73.42%
P-glycoprotein substrate	+	0.6380	63.80%
CYP3A4 substrate	+	0.7233	72.33%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8683	86.83%
CYP3A4 inhibition	-	0.8834	88.34%
CYP2C9 inhibition	-	0.8647	86.47%
CYP2C19 inhibition	-	0.8166	81.66%
CYP2D6 inhibition	-	0.9170	91.70%
CYP1A2 inhibition	-	0.8564	85.64%
CYP2C8 inhibition	+	0.7772	77.72%
CYP inhibitory promiscuity	-	0.7989	79.89%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5977	59.77%
Eye corrosion	-	0.9878	98.78%
Eye irritation	-	0.9041	90.41%
Skin irritation	-	0.8043	80.43%
Skin corrosion	-	0.9394	93.94%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7782	77.82%
Micronuclear	+	0.5833	58.33%
Hepatotoxicity	-	0.8500	85.00%
skin sensitisation	-	0.8178	81.78%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	-	0.8554	85.54%
Acute Oral Toxicity (c)	III	0.5060	50.60%
Estrogen receptor binding	+	0.7860	78.60%
Androgen receptor binding	+	0.6158	61.58%
Thyroid receptor binding	+	0.5851	58.51%
Glucocorticoid receptor binding	+	0.7143	71.43%
Aromatase binding	-	0.4871	48.71%
PPAR gamma	+	0.7687	76.87%
Honey bee toxicity	-	0.6781	67.81%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	+	0.8943	89.43%

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	99.87%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	98.80%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	97.65%	96.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	97.44%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	96.41%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.33%	96.09%
CHEMBL1951	P21397	Monoamine oxidase A	96.29%	91.49%
CHEMBL3714130	P46095	G-protein coupled receptor 6	93.35%	97.36%
CHEMBL4208	P20618	Proteasome component C5	92.60%	90.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.31%	99.17%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.52%	85.14%
CHEMBL3194	P02766	Transthyretin	89.42%	90.71%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.85%	94.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	88.73%	92.94%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	87.91%	80.78%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	87.66%	86.92%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.22%	97.09%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	85.18%	99.15%
CHEMBL3401	O75469	Pregnane X receptor	83.42%	94.73%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.68%	95.89%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.33%	92.62%
CHEMBL226	P30542	Adenosine A1 receptor	81.26%	95.93%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.18%	91.07%

Plants that contains it

• Buddleja japonica

Cross-Links

• PubChem: 162953103
• LOTUS: LTS0026864
• wikiData: Q105193997