2,6-Dimethyl-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyocta-2,6-dien-4-one

Details

• Internal ID: fc50bc30-e942-49d8-8c94-c74336a57e26
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides
• IUPAC Name: 2,6-dimethyl-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyocta-2,6-dien-4-one
• InChI: InChI=1S/C16H26O7/c1-9(2)6-11(18)7-10(3)4-5-22-16-15(21)14(20)13(19)12(8-17)23-16/h4,6,12-17,19-21H,5,7-8H2,1-3H3
• InChI Key: HFZMEUJVXAHGHG-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₆O₇
• Molecular Weight: 330.37 g/mol
• Exact Mass: 330.16785316 g/mol
• Topological Polar Surface Area (TPSA): 116.00 Ų
• XlogP: 0.00
• Atomic LogP (AlogP): -0.33
• H-Bond Acceptor: 7
• H-Bond Donor: 4
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5432	54.32%
Caco-2	-	0.8108	81.08%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.8629	86.29%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8960	89.60%
OATP1B3 inhibitior	+	0.9203	92.03%
MATE1 inhibitior	-	0.9012	90.12%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.8373	83.73%
P-glycoprotein inhibitior	-	0.8920	89.20%
P-glycoprotein substrate	-	0.9184	91.84%
CYP3A4 substrate	+	0.5397	53.97%
CYP2C9 substrate	-	0.7962	79.62%
CYP2D6 substrate	-	0.8780	87.80%
CYP3A4 inhibition	-	0.8860	88.60%
CYP2C9 inhibition	-	0.8279	82.79%
CYP2C19 inhibition	-	0.7794	77.94%
CYP2D6 inhibition	-	0.8887	88.87%
CYP1A2 inhibition	-	0.8238	82.38%
CYP2C8 inhibition	-	0.8828	88.28%
CYP inhibitory promiscuity	-	0.8995	89.95%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6892	68.92%
Eye corrosion	-	0.9883	98.83%
Eye irritation	-	0.9797	97.97%
Skin irritation	-	0.8040	80.40%
Skin corrosion	-	0.9607	96.07%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7477	74.77%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	-	0.7143	71.43%
skin sensitisation	-	0.8334	83.34%
Respiratory toxicity	-	0.7111	71.11%
Reproductive toxicity	-	0.5667	56.67%
Mitochondrial toxicity	-	0.5500	55.00%
Nephrotoxicity	+	0.5837	58.37%
Acute Oral Toxicity (c)	III	0.6515	65.15%
Estrogen receptor binding	-	0.5992	59.92%
Androgen receptor binding	-	0.5787	57.87%
Thyroid receptor binding	+	0.5283	52.83%
Glucocorticoid receptor binding	-	0.5837	58.37%
Aromatase binding	-	0.6104	61.04%
PPAR gamma	-	0.5563	55.63%
Honey bee toxicity	-	0.8035	80.35%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.8200	82.00%
Fish aquatic toxicity	+	0.9016	90.16%

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	94.82%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.09%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	92.20%	94.73%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.01%	85.14%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.34%	99.17%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	86.14%	89.34%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	86.01%	94.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.50%	96.00%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	82.18%	91.24%
CHEMBL2581	P07339	Cathepsin D	81.33%	98.95%

Plants that contains it

• Spiraea cantoniensis

Cross-Links

• PubChem: 72732499
• LOTUS: LTS0143682
• wikiData: Q105027649