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

Details

• Internal ID: 8b1b6dae-1438-4b51-a60c-fcbdf797667f
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides
• IUPAC Name: 2-(hydroxymethyl)-6-[[8-propan-2-yl-5-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,6,7,8,8a-hexahydronaphthalen-2-yl]methoxy]oxane-3,4,5-triol
• InChI: InChI=1S/C27H44O12/c1-12(2)15-6-4-14(11-37-27-25(35)23(33)21(31)19(9-29)39-27)16-5-3-13(7-17(15)16)10-36-26-24(34)22(32)20(30)18(8-28)38-26/h7,12,15,17-35H,3-6,8-11H2,1-2H3
• InChI Key: VQIXOWSHANMVBC-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	+	0.5692	56.92%
Caco-2	-	0.8804	88.04%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Mitochondria	0.8432	84.32%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8936	89.36%
OATP1B3 inhibitior	+	0.8264	82.64%
MATE1 inhibitior	-	0.9612	96.12%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	-	0.8345	83.45%
P-glycoprotein inhibitior	-	0.5643	56.43%
P-glycoprotein substrate	-	0.8073	80.73%
CYP3A4 substrate	+	0.5674	56.74%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8230	82.30%
CYP3A4 inhibition	-	0.9554	95.54%
CYP2C9 inhibition	-	0.8971	89.71%
CYP2C19 inhibition	-	0.8629	86.29%
CYP2D6 inhibition	-	0.8714	87.14%
CYP1A2 inhibition	-	0.7795	77.95%
CYP2C8 inhibition	-	0.7288	72.88%
CYP inhibitory promiscuity	-	0.9000	90.00%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6909	69.09%
Eye corrosion	-	0.9870	98.70%
Eye irritation	-	0.9240	92.40%
Skin irritation	-	0.7579	75.79%
Skin corrosion	-	0.9522	95.22%
Ames mutagenesis	-	0.6237	62.37%
Human Ether-a-go-go-Related Gene inhibition	+	0.7424	74.24%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	-	0.6427	64.27%
skin sensitisation	-	0.8665	86.65%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	-	0.7000	70.00%
Nephrotoxicity	-	0.5568	55.68%
Acute Oral Toxicity (c)	III	0.6441	64.41%
Estrogen receptor binding	+	0.6289	62.89%
Androgen receptor binding	+	0.6449	64.49%
Thyroid receptor binding	-	0.5884	58.84%
Glucocorticoid receptor binding	-	0.5309	53.09%
Aromatase binding	+	0.5970	59.70%
PPAR gamma	+	0.5584	55.84%
Honey bee toxicity	-	0.7988	79.88%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.7400	74.00%
Fish aquatic toxicity	+	0.8952	89.52%

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	97.46%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.79%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	94.87%	95.93%
CHEMBL2581	P07339	Cathepsin D	94.38%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.54%	97.09%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	90.74%	95.89%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.08%	95.89%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.03%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	82.58%	94.73%
CHEMBL2996	Q05655	Protein kinase C delta	81.33%	97.79%

Plants that contains it

• Dendrobium nobile

Cross-Links

• PubChem: 163033045
• LOTUS: LTS0204243
• wikiData: Q105291289