(2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol

Details

• Internal ID: 29f73785-e26c-435a-85bf-4abb224e5b17
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides
• IUPAC Name: (2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
• InChI: InChI=1S/C27H46O10/c1-15(2)8-6-9-16(3)10-7-11-17(4)12-13-34-26-25(33)23(31)21(29)19(37-26)14-35-27-24(32)22(30)20(28)18(5)36-27/h8,10,12,18-33H,6-7,9,11,13-14H2,1-5H3/b16-10+,17-12+/t18-,19+,20-,21+,22+,23-,24+,25+,26+,27+/m0/s1
• InChI Key: AYTSZOQQCRMDSJ-WXQMDYBVSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₄₆O₁₀
• Molecular Weight: 530.60 g/mol
• Exact Mass: 530.30909766 g/mol
• Topological Polar Surface Area (TPSA): 158.00 Ų
• XlogP: 1.50
• Atomic LogP (AlogP): 1.07
• H-Bond Acceptor: 10
• H-Bond Donor: 6
• Rotatable Bonds: 12

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.6290	62.90%
Caco-2	-	0.8192	81.92%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.7571	75.71%
Subcellular localzation	Mitochondria	0.8627	86.27%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9058	90.58%
OATP1B3 inhibitior	+	0.8483	84.83%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	+	0.5998	59.98%
P-glycoprotein inhibitior	-	0.5053	50.53%
P-glycoprotein substrate	-	0.8760	87.60%
CYP3A4 substrate	+	0.5608	56.08%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8282	82.82%
CYP3A4 inhibition	-	0.9156	91.56%
CYP2C9 inhibition	-	0.8527	85.27%
CYP2C19 inhibition	-	0.8056	80.56%
CYP2D6 inhibition	-	0.9046	90.46%
CYP1A2 inhibition	-	0.8567	85.67%
CYP2C8 inhibition	-	0.7796	77.96%
CYP inhibitory promiscuity	-	0.9003	90.03%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.6861	68.61%
Eye corrosion	-	0.9879	98.79%
Eye irritation	-	0.9457	94.57%
Skin irritation	-	0.7656	76.56%
Skin corrosion	-	0.9610	96.10%
Ames mutagenesis	-	0.5754	57.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.7744	77.44%
Micronuclear	-	0.8900	89.00%
Hepatotoxicity	-	0.7591	75.91%
skin sensitisation	-	0.8632	86.32%
Respiratory toxicity	-	0.8111	81.11%
Reproductive toxicity	+	0.5333	53.33%
Mitochondrial toxicity	-	0.6000	60.00%
Nephrotoxicity	-	0.7291	72.91%
Acute Oral Toxicity (c)	III	0.6651	66.51%
Estrogen receptor binding	+	0.5744	57.44%
Androgen receptor binding	-	0.7063	70.63%
Thyroid receptor binding	-	0.5807	58.07%
Glucocorticoid receptor binding	-	0.5378	53.78%
Aromatase binding	+	0.6367	63.67%
PPAR gamma	+	0.6476	64.76%
Honey bee toxicity	-	0.7801	78.01%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.9599	95.99%

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	95.50%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	92.98%	94.73%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	92.01%	92.08%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.89%	96.09%
CHEMBL3714130	P46095	G-protein coupled receptor 6	89.68%	97.36%
CHEMBL2581	P07339	Cathepsin D	84.83%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.12%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.84%	86.33%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.43%	97.25%
CHEMBL5957	P21589	5'-nucleotidase	80.86%	97.78%

Plants that contains it

• Guioa crenulata

Cross-Links

• PubChem: 21574490
• NPASS: NPC33289
• LOTUS: LTS0228351
• wikiData: Q104921374