2-(Hydroxymethyl)-6-[[6-methyl-4-[1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-2,3,4,4a,7,8-hexahydronaphthalen-1-yl]methoxy]oxane-3,4,5-triol

Details

• Internal ID: b8ad8f18-c47f-44e1-8521-37ec4d3c44ec
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides
• IUPAC Name: 2-(hydroxymethyl)-6-[[6-methyl-4-[1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-2,3,4,4a,7,8-hexahydronaphthalen-1-yl]methoxy]oxane-3,4,5-triol
• InChI: InChI=1S/C27H44O12/c1-12-3-5-16-14(11-37-27-25(35)23(33)21(31)19(9-29)39-27)4-6-15(17(16)7-12)13(2)10-36-26-24(34)22(32)20(30)18(8-28)38-26/h7,13,15,17-35H,3-6,8-11H2,1-2H3
• InChI Key: JCWYVABPFPHHAN-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₄₄O₁₂
• Molecular Weight: 560.60 g/mol
• Exact Mass: 560.28327683 g/mol
• Topological Polar Surface Area (TPSA): 199.00 Ų
• XlogP: -1.90
• Atomic LogP (AlogP): -1.68
• H-Bond Acceptor: 12
• H-Bond Donor: 8
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.4587	45.87%
Caco-2	-	0.8777	87.77%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.7571	75.71%
Subcellular localzation	Mitochondria	0.7761	77.61%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8935	89.35%
OATP1B3 inhibitior	+	0.8355	83.55%
MATE1 inhibitior	-	0.9612	96.12%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	-	0.8713	87.13%
P-glycoprotein inhibitior	-	0.5907	59.07%
P-glycoprotein substrate	-	0.7708	77.08%
CYP3A4 substrate	+	0.5969	59.69%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8230	82.30%
CYP3A4 inhibition	-	0.9131	91.31%
CYP2C9 inhibition	-	0.9268	92.68%
CYP2C19 inhibition	-	0.8738	87.38%
CYP2D6 inhibition	-	0.9030	90.30%
CYP1A2 inhibition	-	0.7793	77.93%
CYP2C8 inhibition	-	0.6416	64.16%
CYP inhibitory promiscuity	-	0.9074	90.74%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.6858	68.58%
Eye corrosion	-	0.9886	98.86%
Eye irritation	-	0.9295	92.95%
Skin irritation	-	0.7254	72.54%
Skin corrosion	-	0.9559	95.59%
Ames mutagenesis	-	0.5828	58.28%
Human Ether-a-go-go-Related Gene inhibition	+	0.7069	70.69%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	-	0.6874	68.74%
skin sensitisation	-	0.9019	90.19%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	-	0.6875	68.75%
Nephrotoxicity	-	0.5804	58.04%
Acute Oral Toxicity (c)	III	0.5982	59.82%
Estrogen receptor binding	+	0.6046	60.46%
Androgen receptor binding	+	0.6316	63.16%
Thyroid receptor binding	-	0.5656	56.56%
Glucocorticoid receptor binding	-	0.5299	52.99%
Aromatase binding	+	0.5535	55.35%
PPAR gamma	+	0.5316	53.16%
Honey bee toxicity	-	0.7895	78.95%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.6900	69.00%
Fish aquatic toxicity	+	0.9290	92.90%

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	96.80%	96.09%
CHEMBL2581	P07339	Cathepsin D	94.98%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.37%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.45%	97.09%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	90.99%	95.89%
CHEMBL226	P30542	Adenosine A1 receptor	89.99%	95.93%
CHEMBL3401	O75469	Pregnane X receptor	87.12%	94.73%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.02%	95.89%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.45%	99.17%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	85.66%	97.47%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.78%	95.56%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	80.83%	96.47%

Plants that contains it

• Dendrobium nobile

Cross-Links

• PubChem: 162878779
• LOTUS: LTS0041718
• wikiData: Q105125229