(2R,3R,4S,5S,6R)-2-[(3R)-3-ethyl-4-hydroxy-4-methylpentoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Details

• Internal ID: eb65fe8f-129e-41fe-bab9-3c6db5f11f58
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides
• IUPAC Name: (2R,3R,4S,5S,6R)-2-[(3R)-3-ethyl-4-hydroxy-4-methylpentoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): CCC(CCOC1C(C(C(C(O1)CO)O)O)O)C(C)(C)O
• SMILES (Isomeric): CC[C@H](CCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C(C)(C)O
• InChI: InChI=1S/C14H28O7/c1-4-8(14(2,3)19)5-6-20-13-12(18)11(17)10(16)9(7-15)21-13/h8-13,15-19H,4-7H2,1-3H3/t8-,9-,10-,11+,12-,13-/m1/s1
• InChI Key: RPOFRRIWKBGKCV-JOLBHGKHSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₈O₇
• Molecular Weight: 308.37 g/mol
• Exact Mass: 308.18350323 g/mol
• Topological Polar Surface Area (TPSA): 120.00 Ų
• XlogP: -0.60
• Atomic LogP (AlogP): -1.01
• H-Bond Acceptor: 7
• H-Bond Donor: 5
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.6982	69.82%
Caco-2	-	0.8085	80.85%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.8206	82.06%
OATP2B1 inhibitior	-	0.8536	85.36%
OATP1B1 inhibitior	+	0.8947	89.47%
OATP1B3 inhibitior	+	0.9190	91.90%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	-	0.9485	94.85%
P-glycoprotein inhibitior	-	0.8954	89.54%
P-glycoprotein substrate	-	0.9190	91.90%
CYP3A4 substrate	+	0.5270	52.70%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8489	84.89%
CYP3A4 inhibition	-	0.9003	90.03%
CYP2C9 inhibition	-	0.7958	79.58%
CYP2C19 inhibition	-	0.8382	83.82%
CYP2D6 inhibition	-	0.9420	94.20%
CYP1A2 inhibition	-	0.8824	88.24%
CYP2C8 inhibition	-	0.8906	89.06%
CYP inhibitory promiscuity	-	0.9233	92.33%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6531	65.31%
Eye corrosion	-	0.9854	98.54%
Eye irritation	-	0.9780	97.80%
Skin irritation	-	0.8156	81.56%
Skin corrosion	-	0.9576	95.76%
Ames mutagenesis	-	0.8200	82.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	-	0.7125	71.25%
skin sensitisation	-	0.8692	86.92%
Respiratory toxicity	-	0.7000	70.00%
Reproductive toxicity	-	0.7333	73.33%
Mitochondrial toxicity	-	0.7125	71.25%
Nephrotoxicity	-	0.5802	58.02%
Acute Oral Toxicity (c)	III	0.6825	68.25%
Estrogen receptor binding	+	0.5706	57.06%
Androgen receptor binding	-	0.7286	72.86%
Thyroid receptor binding	+	0.6515	65.15%
Glucocorticoid receptor binding	+	0.5547	55.47%
Aromatase binding	+	0.5217	52.17%
PPAR gamma	+	0.5408	54.08%
Honey bee toxicity	-	0.8263	82.63%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.9000	90.00%
Fish aquatic toxicity	-	0.5237	52.37%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.71%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.61%	96.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	92.94%	96.61%
CHEMBL2581	P07339	Cathepsin D	92.36%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	90.92%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.57%	91.11%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	86.54%	97.29%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.88%	99.17%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.33%	93.56%
CHEMBL1977	P11473	Vitamin D receptor	82.94%	99.43%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.80%	97.09%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	80.38%	96.47%
CHEMBL3589	P55263	Adenosine kinase	80.32%	98.05%

Plants that contains it

• Cerbera manghas

Cross-Links

• PubChem: 163039823
• LOTUS: LTS0001899
• wikiData: Q105242822