[1-Hydroxy-7-methyl-4-[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonyl]-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-6-yl] 1,6-dihydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate

Details

• Internal ID: 71c629ff-fe18-4985-92a1-ee5182364820
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
• IUPAC Name: [1-hydroxy-7-methyl-4-[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonyl]-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-6-yl] 1,6-dihydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
• InChI: InChI=1S/C33H42O15/c1-13-21(35)7-17-20(12-45-31(41)24(13)17)30(40)47-22-8-18-19(11-44-32(42)25(18)14(22)2)29(39)43-10-15-3-5-16(6-4-15)46-33-28(38)27(37)26(36)23(9-34)48-33/h3-6,11-14,17-18,21-28,31-38,41-42H,7-10H2,1-2H3
• InChI Key: MHRIYISRCLTIEG-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₃H₄₂O₁₅
• Molecular Weight: 678.70 g/mol
• Exact Mass: 678.25237063 g/mol
• Topological Polar Surface Area (TPSA): 231.00 Ų
• XlogP: 0.20
• Atomic LogP (AlogP): -0.81
• H-Bond Acceptor: 15
• H-Bond Donor: 7
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7170	71.70%
Caco-2	-	0.8862	88.62%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.8286	82.86%
Subcellular localzation	Mitochondria	0.6081	60.81%
OATP2B1 inhibitior	-	0.8618	86.18%
OATP1B1 inhibitior	+	0.7447	74.47%
OATP1B3 inhibitior	+	0.9495	94.95%
MATE1 inhibitior	-	0.9212	92.12%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.8307	83.07%
P-glycoprotein inhibitior	+	0.6181	61.81%
P-glycoprotein substrate	-	0.6183	61.83%
CYP3A4 substrate	+	0.6888	68.88%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8560	85.60%
CYP3A4 inhibition	-	0.8661	86.61%
CYP2C9 inhibition	-	0.8628	86.28%
CYP2C19 inhibition	-	0.8605	86.05%
CYP2D6 inhibition	-	0.8935	89.35%
CYP1A2 inhibition	-	0.8188	81.88%
CYP2C8 inhibition	+	0.6937	69.37%
CYP inhibitory promiscuity	-	0.8125	81.25%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.6799	67.99%
Eye corrosion	-	0.9915	99.15%
Eye irritation	-	0.9208	92.08%
Skin irritation	-	0.7496	74.96%
Skin corrosion	-	0.9437	94.37%
Ames mutagenesis	-	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6941	69.41%
Micronuclear	-	0.6600	66.00%
Hepatotoxicity	-	0.7625	76.25%
skin sensitisation	-	0.8388	83.88%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	-	0.8969	89.69%
Acute Oral Toxicity (c)	III	0.5083	50.83%
Estrogen receptor binding	+	0.7830	78.30%
Androgen receptor binding	+	0.7041	70.41%
Thyroid receptor binding	-	0.5238	52.38%
Glucocorticoid receptor binding	+	0.6446	64.46%
Aromatase binding	-	0.5170	51.70%
PPAR gamma	+	0.6896	68.96%
Honey bee toxicity	-	0.7218	72.18%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.9171	91.71%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.80%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	97.62%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.04%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	96.01%	99.17%
CHEMBL2243	O00519	Anandamide amidohydrolase	94.06%	97.53%
CHEMBL220	P22303	Acetylcholinesterase	93.52%	94.45%
CHEMBL4208	P20618	Proteasome component C5	92.45%	90.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.00%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	90.73%	94.73%
CHEMBL2581	P07339	Cathepsin D	90.28%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.13%	94.00%
CHEMBL221	P23219	Cyclooxygenase-1	89.95%	90.17%
CHEMBL3437	Q16853	Amine oxidase, copper containing	88.36%	94.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.19%	95.89%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	86.87%	95.50%
CHEMBL226	P30542	Adenosine A1 receptor	86.84%	95.93%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	85.44%	86.92%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.08%	96.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.90%	95.89%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	82.44%	95.83%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	81.24%	85.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.90%	89.00%

Plants that contains it

• Viburnum urceolatum

Cross-Links

• PubChem: 162894158
• LOTUS: LTS0267389
• wikiData: Q105164020