2-[[8-Hydroxy-1,6-dimethyl-4-propan-2-yl-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4-tetrahydronaphthalen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Details

• Internal ID: 45df0ce7-cd07-404d-9f4f-28ff204a9e85
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides
• IUPAC Name: 2-[[8-hydroxy-1,6-dimethyl-4-propan-2-yl-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4-tetrahydronaphthalen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• InChI: InChI=1S/C27H42O13/c1-9(2)12-6-14(37-26-23(35)21(33)18(30)15(7-28)38-26)11(4)17-13(12)5-10(3)25(20(17)32)40-27-24(36)22(34)19(31)16(8-29)39-27/h5,9,11-12,14-16,18-19,21-24,26-36H,6-8H2,1-4H3
• InChI Key: YRVIELBGQOBLNE-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₄₂O₁₃
• Molecular Weight: 574.60 g/mol
• Exact Mass: 574.26254139 g/mol
• Topological Polar Surface Area (TPSA): 219.00 Ų
• XlogP: -0.30
• Atomic LogP (AlogP): -1.69
• H-Bond Acceptor: 13
• H-Bond Donor: 9
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.4661	46.61%
Caco-2	-	0.8716	87.16%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.8429	84.29%
Subcellular localzation	Mitochondria	0.6055	60.55%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8493	84.93%
OATP1B3 inhibitior	+	0.9497	94.97%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.7189	71.89%
P-glycoprotein inhibitior	-	0.6169	61.69%
P-glycoprotein substrate	-	0.6420	64.20%
CYP3A4 substrate	+	0.6067	60.67%
CYP2C9 substrate	-	0.7850	78.50%
CYP2D6 substrate	-	0.7851	78.51%
CYP3A4 inhibition	-	0.9834	98.34%
CYP2C9 inhibition	-	0.9040	90.40%
CYP2C19 inhibition	-	0.8885	88.85%
CYP2D6 inhibition	-	0.9101	91.01%
CYP1A2 inhibition	-	0.7835	78.35%
CYP2C8 inhibition	-	0.6504	65.04%
CYP inhibitory promiscuity	-	0.8553	85.53%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6779	67.79%
Eye corrosion	-	0.9916	99.16%
Eye irritation	-	0.9227	92.27%
Skin irritation	-	0.8350	83.50%
Skin corrosion	-	0.9579	95.79%
Ames mutagenesis	-	0.5808	58.08%
Human Ether-a-go-go-Related Gene inhibition	-	0.4267	42.67%
Micronuclear	-	0.6782	67.82%
Hepatotoxicity	-	0.6677	66.77%
skin sensitisation	-	0.8936	89.36%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	-	0.6125	61.25%
Nephrotoxicity	-	0.9610	96.10%
Acute Oral Toxicity (c)	III	0.6832	68.32%
Estrogen receptor binding	+	0.6686	66.86%
Androgen receptor binding	+	0.6004	60.04%
Thyroid receptor binding	+	0.5155	51.55%
Glucocorticoid receptor binding	+	0.5650	56.50%
Aromatase binding	+	0.6079	60.79%
PPAR gamma	+	0.6337	63.37%
Honey bee toxicity	-	0.7739	77.39%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.7854	78.54%

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	99.10%	91.11%
CHEMBL2581	P07339	Cathepsin D	93.06%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.52%	96.09%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	89.10%	90.71%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	87.76%	89.62%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.17%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.15%	95.89%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.07%	95.89%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.96%	93.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.95%	97.09%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	85.33%	96.21%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.88%	86.33%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	83.42%	90.24%
CHEMBL4208	P20618	Proteasome component C5	83.37%	90.00%
CHEMBL4581	P52732	Kinesin-like protein 1	82.78%	93.18%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.54%	99.17%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	81.55%	99.15%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.44%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.26%	85.14%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.88%	94.00%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	80.83%	93.65%
CHEMBL3401	O75469	Pregnane X receptor	80.78%	94.73%

Plants that contains it

• Alangium premnifolium

Cross-Links

• PubChem: 162919832
• LOTUS: LTS0130553
• wikiData: Q105353121