6-[3-[6-[[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxy-3-methylbutyl]-7-methoxychromen-2-one

Details

• Internal ID: 6398892c-388d-42fd-b19f-9d56f87907f3
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides
• IUPAC Name: 6-[3-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxy-3-methylbutyl]-7-methoxychromen-2-one
• SMILES (Canonical): CC(C)(C(CC1=C(C=C2C(=C1)C=CC(=O)O2)OC)O)OC3C(C(C(C(O3)COC4C(C(CO4)(CO)O)O)O)O)O
• SMILES (Isomeric): CC(C)(C(CC1=C(C=C2C(=C1)C=CC(=O)O2)OC)O)OC3C(C(C(C(O3)COC4C(C(CO4)(CO)O)O)O)O)O
• InChI: InChI=1S/C26H36O14/c1-25(2,17(28)7-13-6-12-4-5-18(29)38-15(12)8-14(13)35-3)40-23-21(32)20(31)19(30)16(39-23)9-36-24-22(33)26(34,10-27)11-37-24/h4-6,8,16-17,19-24,27-28,30-34H,7,9-11H2,1-3H3
• InChI Key: KGSIZFPYDUGKFZ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₃₆O₁₄
• Molecular Weight: 572.60 g/mol
• Exact Mass: 572.21050582 g/mol
• Topological Polar Surface Area (TPSA): 214.00 Ų
• XlogP: -1.90
• Atomic LogP (AlogP): -2.23
• H-Bond Acceptor: 14
• H-Bond Donor: 7
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7652	76.52%
Caco-2	-	0.8620	86.20%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.6236	62.36%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8729	87.29%
OATP1B3 inhibitior	+	0.9392	93.92%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.6370	63.70%
P-glycoprotein inhibitior	-	0.4652	46.52%
P-glycoprotein substrate	+	0.5567	55.67%
CYP3A4 substrate	+	0.6697	66.97%
CYP2C9 substrate	-	0.8223	82.23%
CYP2D6 substrate	-	0.8518	85.18%
CYP3A4 inhibition	-	0.9115	91.15%
CYP2C9 inhibition	-	0.8987	89.87%
CYP2C19 inhibition	-	0.8807	88.07%
CYP2D6 inhibition	-	0.9191	91.91%
CYP1A2 inhibition	-	0.7522	75.22%
CYP2C8 inhibition	+	0.5490	54.90%
CYP inhibitory promiscuity	-	0.9007	90.07%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6221	62.21%
Eye corrosion	-	0.9910	99.10%
Eye irritation	-	0.9402	94.02%
Skin irritation	-	0.7997	79.97%
Skin corrosion	-	0.9486	94.86%
Ames mutagenesis	-	0.5070	50.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.7730	77.30%
Micronuclear	-	0.6100	61.00%
Hepatotoxicity	-	0.5625	56.25%
skin sensitisation	-	0.8679	86.79%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	-	0.6347	63.47%
Acute Oral Toxicity (c)	III	0.4694	46.94%
Estrogen receptor binding	+	0.8003	80.03%
Androgen receptor binding	+	0.5977	59.77%
Thyroid receptor binding	+	0.5251	52.51%
Glucocorticoid receptor binding	+	0.6867	68.67%
Aromatase binding	+	0.7557	75.57%
PPAR gamma	+	0.7048	70.48%
Honey bee toxicity	-	0.7344	73.44%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.7100	71.00%
Fish aquatic toxicity	+	0.9077	90.77%

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	99.12%	91.11%
CHEMBL2581	P07339	Cathepsin D	97.63%	98.95%
CHEMBL220	P22303	Acetylcholinesterase	97.18%	94.45%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	94.19%	94.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.63%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.68%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.13%	95.56%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	91.16%	89.62%
CHEMBL3714130	P46095	G-protein coupled receptor 6	90.90%	97.36%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.73%	97.09%
CHEMBL4581	P52732	Kinesin-like protein 1	90.55%	93.18%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.85%	94.45%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	89.43%	96.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.65%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.51%	96.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	87.10%	97.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.00%	89.00%
CHEMBL2535	P11166	Glucose transporter	86.30%	98.75%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.18%	95.89%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.05%	99.23%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.81%	90.71%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.66%	85.14%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.58%	92.62%
CHEMBL3401	O75469	Pregnane X receptor	82.46%	94.73%
CHEMBL4208	P20618	Proteasome component C5	82.38%	90.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.13%	99.17%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	81.80%	96.77%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.71%	96.90%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	81.42%	100.00%

Plants that contains it

• Glehnia littoralis

Cross-Links

• PubChem: 73107749
• LOTUS: LTS0252210
• wikiData: Q105140956