Varioxiranol B

Details

• Internal ID: 463a991d-c871-4413-88a9-6d57687ea62e
• Taxonomy: Phenylpropanoids and polyketides > Cinnamyl alcohols
• IUPAC Name: (E,2S,3S,4R,5R)-7-[2-(hydroxymethyl)-3-methoxyphenyl]hept-6-ene-2,3,4,5-tetrol
• InChI: InChI=1S/C15H22O6/c1-9(17)14(19)15(20)12(18)7-6-10-4-3-5-13(21-2)11(10)8-16/h3-7,9,12,14-20H,8H2,1-2H3/b7-6+/t9-,12+,14-,15+/m0/s1
• InChI Key: XAUKEFNFVZJJRQ-DHAMEPLPSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₆
• Molecular Weight: 298.33 g/mol
• Exact Mass: 298.14163842 g/mol
• Topological Polar Surface Area (TPSA): 110.00 Ų
• XlogP: -0.70
• Atomic LogP (AlogP): -0.34
• H-Bond Acceptor: 6
• H-Bond Donor: 5
• Rotatable Bonds: 7

Synonyms

• (E,2S,3S,4R,5R)-7-[2-(hydroxymethyl)-3-methoxyphenyl]hept-6-ene-2,3,4,5-tetrol
• (E,2S,3S,4R,5R)-7-(2-(hydroxymethyl)-3-methoxyphenyl)hept-6-ene-2,3,4,5-tetrol
• RefChem:193769
• CHEBI:206168

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8981	89.81%
Caco-2	-	0.6828	68.28%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.6710	67.10%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8565	85.65%
OATP1B3 inhibitior	+	0.9698	96.98%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9338	93.38%
BSEP inhibitior	-	0.8621	86.21%
P-glycoprotein inhibitior	-	0.9596	95.96%
P-glycoprotein substrate	-	0.7411	74.11%
CYP3A4 substrate	-	0.5282	52.82%
CYP2C9 substrate	-	0.8047	80.47%
CYP2D6 substrate	-	0.7296	72.96%
CYP3A4 inhibition	-	0.6527	65.27%
CYP2C9 inhibition	-	0.8198	81.98%
CYP2C19 inhibition	-	0.8182	81.82%
CYP2D6 inhibition	-	0.9187	91.87%
CYP1A2 inhibition	+	0.5460	54.60%
CYP2C8 inhibition	-	0.7247	72.47%
CYP inhibitory promiscuity	-	0.5928	59.28%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.8363	83.63%
Carcinogenicity (trinary)	Non-required	0.7409	74.09%
Eye corrosion	-	0.9577	95.77%
Eye irritation	-	0.9777	97.77%
Skin irritation	-	0.6623	66.23%
Skin corrosion	-	0.8802	88.02%
Ames mutagenesis	-	0.6937	69.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.6229	62.29%
Micronuclear	-	0.6219	62.19%
Hepatotoxicity	-	0.6250	62.50%
skin sensitisation	+	0.7792	77.92%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.5556	55.56%
Mitochondrial toxicity	-	0.6750	67.50%
Nephrotoxicity	-	0.7125	71.25%
Acute Oral Toxicity (c)	III	0.8223	82.23%
Estrogen receptor binding	-	0.7054	70.54%
Androgen receptor binding	-	0.7925	79.25%
Thyroid receptor binding	+	0.5461	54.61%
Glucocorticoid receptor binding	-	0.7650	76.50%
Aromatase binding	-	0.4904	49.04%
PPAR gamma	-	0.5566	55.66%
Honey bee toxicity	-	0.8758	87.58%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.7200	72.00%
Fish aquatic toxicity	+	0.7972	79.72%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	96.44%	96.00%
CHEMBL2581	P07339	Cathepsin D	94.96%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.30%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.46%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.23%	95.56%
CHEMBL1255126	O15151	Protein Mdm4	90.86%	90.20%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	90.38%	89.62%
CHEMBL3192	Q9BY41	Histone deacetylase 8	87.08%	93.99%
CHEMBL3492	P49721	Proteasome Macropain subunit	86.56%	90.24%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.42%	91.11%
CHEMBL2535	P11166	Glucose transporter	86.29%	98.75%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.05%	99.17%
CHEMBL1907	P15144	Aminopeptidase N	81.27%	93.31%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.65%	95.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.24%	94.45%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 122398116
• LOTUS: LTS0238438
• wikiData: Q105324150