7-hydroxy-8-[(2S)-3-methyl-2,3-bis[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]butyl]chromen-2-one

Details

• Internal ID: 4abf7675-0e34-4774-b2e0-ac44c98e1ef9
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides
• IUPAC Name: 7-hydroxy-8-[(2S)-3-methyl-2,3-bis[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]butyl]chromen-2-one
• InChI: InChI=1S/C26H36O15/c1-26(2,41-25-22(36)20(34)18(32)14(9-28)38-25)15(39-24-21(35)19(33)17(31)13(8-27)37-24)7-11-12(29)5-3-10-4-6-16(30)40-23(10)11/h3-6,13-15,17-22,24-25,27-29,31-36H,7-9H2,1-2H3/t13-,14-,15+,17+,18+,19+,20+,21-,22-,24+,25+/m1/s1
• InChI Key: NUIRPZUDYHGACL-KWNJQMGWSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₃₆O₁₅
• Molecular Weight: 588.60 g/mol
• Exact Mass: 588.20542044 g/mol
• Topological Polar Surface Area (TPSA): 245.00 Ų
• XlogP: -2.10
• Atomic LogP (AlogP): -3.18
• H-Bond Acceptor: 15
• H-Bond Donor: 9
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6324	63.24%
Caco-2	-	0.8802	88.02%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	-	0.7857	78.57%
Subcellular localzation	Mitochondria	0.7018	70.18%
OATP2B1 inhibitior	-	0.8570	85.70%
OATP1B1 inhibitior	+	0.8664	86.64%
OATP1B3 inhibitior	+	0.9550	95.50%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.5684	56.84%
P-glycoprotein inhibitior	-	0.5684	56.84%
P-glycoprotein substrate	-	0.8129	81.29%
CYP3A4 substrate	+	0.5704	57.04%
CYP2C9 substrate	-	0.6208	62.08%
CYP2D6 substrate	-	0.8535	85.35%
CYP3A4 inhibition	-	0.9653	96.53%
CYP2C9 inhibition	-	0.9117	91.17%
CYP2C19 inhibition	-	0.8787	87.87%
CYP2D6 inhibition	-	0.9273	92.73%
CYP1A2 inhibition	-	0.7182	71.82%
CYP2C8 inhibition	-	0.6592	65.92%
CYP inhibitory promiscuity	-	0.8621	86.21%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.6734	67.34%
Eye corrosion	-	0.9919	99.19%
Eye irritation	-	0.9370	93.70%
Skin irritation	-	0.8270	82.70%
Skin corrosion	-	0.9494	94.94%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6620	66.20%
Micronuclear	-	0.5867	58.67%
Hepatotoxicity	-	0.5625	56.25%
skin sensitisation	-	0.8877	88.77%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	-	0.6011	60.11%
Acute Oral Toxicity (c)	III	0.6655	66.55%
Estrogen receptor binding	+	0.7947	79.47%
Androgen receptor binding	+	0.6757	67.57%
Thyroid receptor binding	+	0.5639	56.39%
Glucocorticoid receptor binding	+	0.6558	65.58%
Aromatase binding	+	0.7279	72.79%
PPAR gamma	+	0.6467	64.67%
Honey bee toxicity	-	0.7912	79.12%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.7100	71.00%
Fish aquatic toxicity	+	0.9154	91.54%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.51%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.12%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	92.65%	94.73%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.62%	94.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	88.30%	99.15%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	87.14%	96.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.88%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.30%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.17%	99.23%
CHEMBL220	P22303	Acetylcholinesterase	84.44%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.23%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.31%	89.00%

Plants that contains it

• Seseli osseum

Cross-Links

• PubChem: 163105283
• LOTUS: LTS0120017
• wikiData: Q105185890