2-(Hydroxymethyl)-6-(1-hydroxytridec-5-en-7,9,11-triyn-2-yloxy)oxane-3,4,5-triol

Details

• Internal ID: 336830a0-d0cf-4980-b821-bfa382375ece
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides
• IUPAC Name: 2-(hydroxymethyl)-6-(1-hydroxytridec-5-en-7,9,11-triyn-2-yloxy)oxane-3,4,5-triol
• InChI: InChI=1S/C19H24O7/c1-2-3-4-5-6-7-8-9-10-11-14(12-20)25-19-18(24)17(23)16(22)15(13-21)26-19/h8-9,14-24H,10-13H2,1H3
• InChI Key: ADJWTXWHZNJJMU-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₄O₇
• Molecular Weight: 364.40 g/mol
• Exact Mass: 364.15220310 g/mol
• Topological Polar Surface Area (TPSA): 120.00 Ų
• XlogP: 0.20
• Atomic LogP (AlogP): -1.47
• 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	-	0.9240	92.40%
Caco-2	-	0.8691	86.91%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.7857	78.57%
Subcellular localzation	Mitochondria	0.8313	83.13%
OATP2B1 inhibitior	-	0.8583	85.83%
OATP1B1 inhibitior	+	0.8455	84.55%
OATP1B3 inhibitior	+	0.9584	95.84%
MATE1 inhibitior	-	0.9612	96.12%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.9349	93.49%
P-glycoprotein inhibitior	-	0.7737	77.37%
P-glycoprotein substrate	-	0.8500	85.00%
CYP3A4 substrate	+	0.6127	61.27%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8399	83.99%
CYP3A4 inhibition	-	0.9030	90.30%
CYP2C9 inhibition	-	0.9034	90.34%
CYP2C19 inhibition	-	0.8433	84.33%
CYP2D6 inhibition	-	0.9335	93.35%
CYP1A2 inhibition	-	0.8938	89.38%
CYP2C8 inhibition	-	0.8275	82.75%
CYP inhibitory promiscuity	-	0.8545	85.45%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6453	64.53%
Eye corrosion	-	0.9786	97.86%
Eye irritation	-	0.9824	98.24%
Skin irritation	-	0.8208	82.08%
Skin corrosion	-	0.9396	93.96%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6654	66.54%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	-	0.7306	73.06%
skin sensitisation	-	0.8817	88.17%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	-	0.6556	65.56%
Mitochondrial toxicity	-	0.8000	80.00%
Nephrotoxicity	+	0.5443	54.43%
Acute Oral Toxicity (c)	III	0.4869	48.69%
Estrogen receptor binding	+	0.5398	53.98%
Androgen receptor binding	-	0.4872	48.72%
Thyroid receptor binding	+	0.5926	59.26%
Glucocorticoid receptor binding	-	0.5255	52.55%
Aromatase binding	+	0.5545	55.45%
PPAR gamma	-	0.5183	51.83%
Honey bee toxicity	-	0.7107	71.07%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.8100	81.00%
Fish aquatic toxicity	-	0.6839	68.39%

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	93.72%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.59%	99.17%
CHEMBL226	P30542	Adenosine A1 receptor	90.07%	95.93%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.44%	91.11%
CHEMBL203	P00533	Epidermal growth factor receptor erbB1	88.96%	97.34%
CHEMBL3401	O75469	Pregnane X receptor	87.27%	94.73%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	85.93%	97.47%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.54%	96.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	83.52%	96.47%
CHEMBL3714130	P46095	G-protein coupled receptor 6	83.35%	97.36%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	82.42%	98.75%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	81.95%	86.92%
CHEMBL2581	P07339	Cathepsin D	81.32%	98.95%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	81.30%	92.86%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	80.36%	92.32%

Plants that contains it

• Bidens pilosa

Cross-Links

• PubChem: 76624126
• LOTUS: LTS0204076
• wikiData: Q104909633