[3,4,5-Trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl 4-hydroxy-2-methylidenebutanoate

Details

• Internal ID: c4c044ab-03f3-4d0e-8185-dd56c89158e8
• Taxonomy: Lipids and lipid-like molecules > Saccharolipids
• IUPAC Name: [3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl 4-hydroxy-2-methylidenebutanoate
• InChI: InChI=1S/C17H22O9/c1-9(6-7-18)16(23)24-8-12-13(20)14(21)15(22)17(26-12)25-11-4-2-10(19)3-5-11/h2-5,12-15,17-22H,1,6-8H2
• InChI Key: GHQJJMWIUKOMBZ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₂O₉
• Molecular Weight: 370.40 g/mol
• Exact Mass: 370.12638228 g/mol
• Topological Polar Surface Area (TPSA): 146.00 Ų
• XlogP: -0.50
• Atomic LogP (AlogP): -0.94
• H-Bond Acceptor: 9
• 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	-	0.5928	59.28%
Caco-2	-	0.8174	81.74%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.7825	78.25%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9072	90.72%
OATP1B3 inhibitior	+	0.9367	93.67%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.8943	89.43%
P-glycoprotein inhibitior	-	0.7217	72.17%
P-glycoprotein substrate	-	0.9252	92.52%
CYP3A4 substrate	+	0.5633	56.33%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8438	84.38%
CYP3A4 inhibition	-	0.7954	79.54%
CYP2C9 inhibition	-	0.8438	84.38%
CYP2C19 inhibition	-	0.7141	71.41%
CYP2D6 inhibition	-	0.8662	86.62%
CYP1A2 inhibition	-	0.8593	85.93%
CYP2C8 inhibition	+	0.4940	49.40%
CYP inhibitory promiscuity	-	0.8644	86.44%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.7526	75.26%
Eye corrosion	-	0.9886	98.86%
Eye irritation	-	0.8907	89.07%
Skin irritation	-	0.8119	81.19%
Skin corrosion	-	0.9561	95.61%
Ames mutagenesis	-	0.7700	77.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5816	58.16%
Micronuclear	-	0.8026	80.26%
Hepatotoxicity	-	0.7750	77.50%
skin sensitisation	-	0.7604	76.04%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	+	0.4836	48.36%
Acute Oral Toxicity (c)	III	0.6277	62.77%
Estrogen receptor binding	+	0.7758	77.58%
Androgen receptor binding	-	0.5552	55.52%
Thyroid receptor binding	+	0.5564	55.64%
Glucocorticoid receptor binding	+	0.6248	62.48%
Aromatase binding	+	0.5831	58.31%
PPAR gamma	+	0.6600	66.00%
Honey bee toxicity	-	0.8392	83.92%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.8450	84.50%
Fish aquatic toxicity	+	0.8603	86.03%

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	98.14%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.03%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.15%	99.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.20%	97.09%
CHEMBL3401	O75469	Pregnane X receptor	85.27%	94.73%
CHEMBL226	P30542	Adenosine A1 receptor	82.73%	95.93%
CHEMBL3437	Q16853	Amine oxidase, copper containing	82.53%	94.00%
CHEMBL2581	P07339	Cathepsin D	81.48%	98.95%
CHEMBL4208	P20618	Proteasome component C5	80.88%	90.00%

Plants that contains it

• Toronia toru

Cross-Links

• PubChem: 85153067
• LOTUS: LTS0101389
• wikiData: Q105008677