2-(4,7-Dihydroxy-3,7-dimethyloct-2-enoxy)-6-(hydroxymethyl)oxane-3,4,5-triol

Details

• Internal ID: 15faa93c-6148-4c73-bbe2-c2beabefc2d4
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides
• IUPAC Name: 2-(4,7-dihydroxy-3,7-dimethyloct-2-enoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): CC(=CCOC1C(C(C(C(O1)CO)O)O)O)C(CCC(C)(C)O)O
• SMILES (Isomeric): CC(=CCOC1C(C(C(C(O1)CO)O)O)O)C(CCC(C)(C)O)O
• InChI: InChI=1S/C16H30O8/c1-9(10(18)4-6-16(2,3)22)5-7-23-15-14(21)13(20)12(19)11(8-17)24-15/h5,10-15,17-22H,4,6-8H2,1-3H3
• InChI Key: JLSRDVKMJLBROU-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₃₀O₈
• Molecular Weight: 350.40 g/mol
• Exact Mass: 350.19406791 g/mol
• Topological Polar Surface Area (TPSA): 140.00 Ų
• XlogP: -1.10
• Atomic LogP (AlogP): -1.34
• H-Bond Acceptor: 8
• H-Bond Donor: 6
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5572	55.72%
Caco-2	-	0.8009	80.09%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.8088	80.88%
OATP2B1 inhibitior	-	0.8556	85.56%
OATP1B1 inhibitior	+	0.8971	89.71%
OATP1B3 inhibitior	+	0.8460	84.60%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	-	0.9131	91.31%
P-glycoprotein inhibitior	-	0.8774	87.74%
P-glycoprotein substrate	-	0.8784	87.84%
CYP3A4 substrate	+	0.5638	56.38%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8469	84.69%
CYP3A4 inhibition	-	0.9319	93.19%
CYP2C9 inhibition	-	0.8061	80.61%
CYP2C19 inhibition	-	0.8387	83.87%
CYP2D6 inhibition	-	0.9368	93.68%
CYP1A2 inhibition	-	0.8614	86.14%
CYP2C8 inhibition	-	0.8208	82.08%
CYP inhibitory promiscuity	-	0.9562	95.62%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6871	68.71%
Eye corrosion	-	0.9885	98.85%
Eye irritation	-	0.9833	98.33%
Skin irritation	-	0.7347	73.47%
Skin corrosion	-	0.9544	95.44%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5219	52.19%
Micronuclear	-	0.8900	89.00%
Hepatotoxicity	-	0.6917	69.17%
skin sensitisation	-	0.8133	81.33%
Respiratory toxicity	-	0.6444	64.44%
Reproductive toxicity	+	0.5556	55.56%
Mitochondrial toxicity	-	0.5625	56.25%
Nephrotoxicity	-	0.5912	59.12%
Acute Oral Toxicity (c)	III	0.6626	66.26%
Estrogen receptor binding	-	0.6019	60.19%
Androgen receptor binding	-	0.7104	71.04%
Thyroid receptor binding	+	0.6644	66.44%
Glucocorticoid receptor binding	-	0.5074	50.74%
Aromatase binding	+	0.5224	52.24%
PPAR gamma	-	0.5788	57.88%
Honey bee toxicity	-	0.7222	72.22%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.8900	89.00%
Fish aquatic toxicity	+	0.6796	67.96%

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	96.72%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.65%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.46%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.78%	85.14%
CHEMBL3401	O75469	Pregnane X receptor	92.32%	94.73%
CHEMBL2581	P07339	Cathepsin D	90.85%	98.95%
CHEMBL218	P21554	Cannabinoid CB1 receptor	90.78%	96.61%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.92%	89.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.43%	99.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.78%	97.09%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	82.53%	86.92%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	81.14%	96.47%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.28%	100.00%

Plants that contains it

• Rhodiola rosea

Cross-Links

• PubChem: 73236269
• LOTUS: LTS0003465
• wikiData: Q105131040