2-(Hydroxymethyl)-6-(5-hydroxy-3-propan-2-ylpent-3-enoxy)oxane-3,4,5-triol

Details

• Internal ID: 1d8ec679-41bc-4f02-adb2-98bf7efffb4e
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides
• IUPAC Name: 2-(hydroxymethyl)-6-(5-hydroxy-3-propan-2-ylpent-3-enoxy)oxane-3,4,5-triol
• SMILES (Canonical): CC(C)C(=CCO)CCOC1C(C(C(C(O1)CO)O)O)O
• SMILES (Isomeric): CC(C)C(=CCO)CCOC1C(C(C(C(O1)CO)O)O)O
• InChI: InChI=1S/C14H26O7/c1-8(2)9(3-5-15)4-6-20-14-13(19)12(18)11(17)10(7-16)21-14/h3,8,10-19H,4-7H2,1-2H3
• InChI Key: CJHYQFOIQFTVFE-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₆O₇
• Molecular Weight: 306.35 g/mol
• Exact Mass: 306.16785316 g/mol
• Topological Polar Surface Area (TPSA): 120.00 Ų
• XlogP: -0.60
• Atomic LogP (AlogP): -1.23
• 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	-	0.6926	69.26%
Caco-2	-	0.8220	82.20%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.8914	89.14%
OATP2B1 inhibitior	-	0.8536	85.36%
OATP1B1 inhibitior	+	0.8948	89.48%
OATP1B3 inhibitior	+	0.9176	91.76%
MATE1 inhibitior	-	0.9612	96.12%
OCT2 inhibitior	-	0.5500	55.00%
BSEP inhibitior	-	0.8961	89.61%
P-glycoprotein inhibitior	-	0.9197	91.97%
P-glycoprotein substrate	-	0.9570	95.70%
CYP3A4 substrate	-	0.5238	52.38%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8395	83.95%
CYP3A4 inhibition	-	0.9487	94.87%
CYP2C9 inhibition	-	0.8669	86.69%
CYP2C19 inhibition	-	0.8170	81.70%
CYP2D6 inhibition	-	0.8816	88.16%
CYP1A2 inhibition	-	0.8241	82.41%
CYP2C8 inhibition	-	0.8937	89.37%
CYP inhibitory promiscuity	-	0.9133	91.33%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.7486	74.86%
Eye corrosion	-	0.9853	98.53%
Eye irritation	-	0.9646	96.46%
Skin irritation	-	0.7936	79.36%
Skin corrosion	-	0.9628	96.28%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5620	56.20%
Micronuclear	-	0.9300	93.00%
Hepatotoxicity	-	0.7750	77.50%
skin sensitisation	-	0.8266	82.66%
Respiratory toxicity	-	0.8333	83.33%
Reproductive toxicity	-	0.5444	54.44%
Mitochondrial toxicity	-	0.6625	66.25%
Nephrotoxicity	-	0.6598	65.98%
Acute Oral Toxicity (c)	III	0.6188	61.88%
Estrogen receptor binding	-	0.7855	78.55%
Androgen receptor binding	-	0.7281	72.81%
Thyroid receptor binding	+	0.5197	51.97%
Glucocorticoid receptor binding	-	0.5196	51.96%
Aromatase binding	-	0.5332	53.32%
PPAR gamma	-	0.5091	50.91%
Honey bee toxicity	-	0.7714	77.14%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.8800	88.00%
Fish aquatic toxicity	+	0.7970	79.70%

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	95.49%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.68%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	89.86%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.69%	99.17%
CHEMBL2581	P07339	Cathepsin D	86.76%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.69%	97.25%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.29%	96.00%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	80.80%	95.83%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	80.17%	96.47%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	80.00%	96.21%

Plants that contains it

• Cerbera manghas

Cross-Links

• PubChem: 85223732
• LOTUS: LTS0113304
• wikiData: Q104961149