[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] 4-methoxybenzoate

Details

• Internal ID: 26ccfecc-f1c5-49fa-b654-d975c1b2ccd3
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
• IUPAC Name: [(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] 4-methoxybenzoate
• InChI: InChI=1S/C22H26O12/c1-29-10-4-2-9(3-5-10)18(27)31-16-11-6-7-30-20(12(11)22(8-23)17(16)34-22)33-21-15(26)13(24)14(25)19(28)32-21/h2-7,11-17,19-21,23-26,28H,8H2,1H3/t11-,12-,13?,14-,15+,16+,17+,19?,20+,21+,22-/m1/s1
• InChI Key: OIZNQQKKXWWKMU-DVQARSKJSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₂₆O₁₂
• Molecular Weight: 482.40 g/mol
• Exact Mass: 482.14242626 g/mol
• Topological Polar Surface Area (TPSA): 177.00 Ų
• XlogP: -1.50
• Atomic LogP (AlogP): -1.76
• H-Bond Acceptor: 12
• H-Bond Donor: 5
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8021	80.21%
Caco-2	-	0.8423	84.23%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.6139	61.39%
OATP2B1 inhibitior	-	0.8528	85.28%
OATP1B1 inhibitior	+	0.8203	82.03%
OATP1B3 inhibitior	+	0.9520	95.20%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.5560	55.60%
P-glycoprotein inhibitior	-	0.6085	60.85%
P-glycoprotein substrate	-	0.6278	62.78%
CYP3A4 substrate	+	0.6795	67.95%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8469	84.69%
CYP3A4 inhibition	-	0.7374	73.74%
CYP2C9 inhibition	-	0.8937	89.37%
CYP2C19 inhibition	-	0.7676	76.76%
CYP2D6 inhibition	-	0.8810	88.10%
CYP1A2 inhibition	-	0.8674	86.74%
CYP2C8 inhibition	+	0.5748	57.48%
CYP inhibitory promiscuity	-	0.6882	68.82%
UGT catelyzed	-	0.8000	80.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5173	51.73%
Eye corrosion	-	0.9839	98.39%
Eye irritation	-	0.9385	93.85%
Skin irritation	-	0.7472	74.72%
Skin corrosion	-	0.9412	94.12%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5922	59.22%
Micronuclear	+	0.5333	53.33%
Hepatotoxicity	-	0.7657	76.57%
skin sensitisation	-	0.7357	73.57%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	+	0.4910	49.10%
Acute Oral Toxicity (c)	III	0.6101	61.01%
Estrogen receptor binding	+	0.7081	70.81%
Androgen receptor binding	-	0.4821	48.21%
Thyroid receptor binding	+	0.5823	58.23%
Glucocorticoid receptor binding	-	0.5000	50.00%
Aromatase binding	+	0.6480	64.80%
PPAR gamma	+	0.7042	70.42%
Honey bee toxicity	-	0.8416	84.16%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	-	0.3785	37.85%

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	96.07%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.92%	96.09%
CHEMBL4208	P20618	Proteasome component C5	95.45%	90.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.22%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.57%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.03%	95.56%
CHEMBL211	P08172	Muscarinic acetylcholine receptor M2	89.43%	94.97%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.41%	99.17%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	88.02%	83.57%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.48%	95.89%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	87.42%	86.92%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	86.87%	91.07%
CHEMBL2581	P07339	Cathepsin D	86.14%	98.95%
CHEMBL3820	P35557	Hexokinase type IV	85.66%	91.96%
CHEMBL1951	P21397	Monoamine oxidase A	84.49%	91.49%
CHEMBL221	P23219	Cyclooxygenase-1	83.57%	90.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.52%	97.09%
CHEMBL3232685	O00257	E3 SUMO-protein ligase CBX4	83.41%	93.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.23%	92.62%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	82.68%	81.11%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	82.18%	96.21%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	81.96%	95.83%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	81.25%	87.67%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.22%	96.95%

Plants that contains it

• Catalpa ovata

Cross-Links

• PubChem: 162955924
• LOTUS: LTS0028373
• wikiData: Q105192938