[3,4,5-Trihydroxy-6-[(3-methylidene-4,13-dioxo-5,14-dioxatricyclo[10.2.1.02,6]pentadeca-7,11-dien-8-yl)methoxy]oxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate

Details

• Internal ID: 6f5daa8d-611c-4a88-9b61-6080c94448d3
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
• IUPAC Name: [3,4,5-trihydroxy-6-[(3-methylidene-4,13-dioxo-5,14-dioxatricyclo[10.2.1.02,6]pentadeca-7,11-dien-8-yl)methoxy]oxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate
• InChI: InChI=1S/C29H32O12/c1-14-23-19(39-27(14)35)9-16(3-2-4-17-11-20(23)40-28(17)36)12-38-29-26(34)25(33)24(32)21(41-29)13-37-22(31)10-15-5-7-18(30)8-6-15/h4-9,19-21,23-26,29-30,32-34H,1-3,10-13H2
• InChI Key: OKCHBIUSLHZRMY-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₃₂O₁₂
• Molecular Weight: 572.60 g/mol
• Exact Mass: 572.18937645 g/mol
• Topological Polar Surface Area (TPSA): 178.00 Ų
• XlogP: 0.40
• Atomic LogP (AlogP): 0.36
• H-Bond Acceptor: 12
• H-Bond Donor: 4
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7095	70.95%
Caco-2	-	0.8831	88.31%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.7857	78.57%
Subcellular localzation	Mitochondria	0.8655	86.55%
OATP2B1 inhibitior	-	0.8555	85.55%
OATP1B1 inhibitior	+	0.8418	84.18%
OATP1B3 inhibitior	+	0.9373	93.73%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.7653	76.53%
P-glycoprotein inhibitior	+	0.6282	62.82%
P-glycoprotein substrate	-	0.6016	60.16%
CYP3A4 substrate	+	0.6705	67.05%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8779	87.79%
CYP3A4 inhibition	-	0.7933	79.33%
CYP2C9 inhibition	-	0.8094	80.94%
CYP2C19 inhibition	-	0.6588	65.88%
CYP2D6 inhibition	-	0.8342	83.42%
CYP1A2 inhibition	-	0.6692	66.92%
CYP2C8 inhibition	+	0.7851	78.51%
CYP inhibitory promiscuity	-	0.8038	80.38%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.5739	57.39%
Eye corrosion	-	0.9822	98.22%
Eye irritation	-	0.9192	91.92%
Skin irritation	-	0.7739	77.39%
Skin corrosion	-	0.9414	94.14%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4216	42.16%
Micronuclear	-	0.7000	70.00%
Hepatotoxicity	-	0.6000	60.00%
skin sensitisation	-	0.8069	80.69%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.8667	86.67%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	-	0.7053	70.53%
Acute Oral Toxicity (c)	III	0.4575	45.75%
Estrogen receptor binding	+	0.8031	80.31%
Androgen receptor binding	+	0.6373	63.73%
Thyroid receptor binding	-	0.5494	54.94%
Glucocorticoid receptor binding	+	0.5835	58.35%
Aromatase binding	+	0.5756	57.56%
PPAR gamma	+	0.7139	71.39%
Honey bee toxicity	-	0.6966	69.66%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.9887	98.87%

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	97.11%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.62%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.63%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	91.33%	83.82%
CHEMBL2581	P07339	Cathepsin D	89.73%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.67%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.34%	95.56%
CHEMBL221	P23219	Cyclooxygenase-1	88.76%	90.17%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.24%	99.17%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	87.54%	91.71%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	86.93%	95.50%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.88%	97.09%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	86.10%	97.33%
CHEMBL3401	O75469	Pregnane X receptor	85.02%	94.73%
CHEMBL3891	P07384	Calpain 1	83.08%	93.04%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.05%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.53%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.48%	89.00%
CHEMBL5255	O00206	Toll-like receptor 4	82.41%	92.50%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.23%	95.89%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	81.66%	94.62%
CHEMBL5957	P21589	5'-nucleotidase	81.35%	97.78%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	80.96%	85.00%

Plants that contains it

• Urospermum picroides

Cross-Links

• PubChem: 162912189
• LOTUS: LTS0271511
• wikiData: Q105193470