Varioxiranediol B

Details

• Internal ID: a7810418-32ad-4493-ab70-a87769303af8
• Taxonomy: Organoheterocyclic compounds > Isocoumarans
• IUPAC Name: (2R,3S)-1-[(1R)-7-methoxy-1,3-dihydro-2-benzofuran-1-yl]hexane-2,3-diol
• InChI: InChI=1S/C15H22O4/c1-3-5-11(16)12(17)8-14-15-10(9-19-14)6-4-7-13(15)18-2/h4,6-7,11-12,14,16-17H,3,5,8-9H2,1-2H3/t11-,12+,14+/m0/s1
• InChI Key: YYSIAZPGBWLPDR-OUCADQQQSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₄
• Molecular Weight: 266.33 g/mol
• Exact Mass: 266.15180918 g/mol
• Topological Polar Surface Area (TPSA): 58.90 Ų
• XlogP: 1.50
• Atomic LogP (AlogP): 2.18
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 6

Synonyms

• CHEMBL4173381

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9827	98.27%
Caco-2	+	0.7099	70.99%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.7577	75.77%
OATP2B1 inhibitior	-	0.8582	85.82%
OATP1B1 inhibitior	+	0.9421	94.21%
OATP1B3 inhibitior	+	0.9480	94.80%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7542	75.42%
BSEP inhibitior	-	0.7461	74.61%
P-glycoprotein inhibitior	-	0.9249	92.49%
P-glycoprotein substrate	-	0.5310	53.10%
CYP3A4 substrate	+	0.5555	55.55%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	+	0.4758	47.58%
CYP3A4 inhibition	-	0.6973	69.73%
CYP2C9 inhibition	-	0.7740	77.40%
CYP2C19 inhibition	-	0.5641	56.41%
CYP2D6 inhibition	-	0.8351	83.51%
CYP1A2 inhibition	+	0.7061	70.61%
CYP2C8 inhibition	-	0.8205	82.05%
CYP inhibitory promiscuity	-	0.7835	78.35%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Non-required	0.6139	61.39%
Eye corrosion	-	0.9877	98.77%
Eye irritation	-	0.9772	97.72%
Skin irritation	-	0.8128	81.28%
Skin corrosion	-	0.9523	95.23%
Ames mutagenesis	+	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7249	72.49%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	-	0.6250	62.50%
skin sensitisation	-	0.7482	74.82%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	-	0.8396	83.96%
Acute Oral Toxicity (c)	III	0.6439	64.39%
Estrogen receptor binding	-	0.7419	74.19%
Androgen receptor binding	-	0.5921	59.21%
Thyroid receptor binding	-	0.6839	68.39%
Glucocorticoid receptor binding	-	0.5428	54.28%
Aromatase binding	-	0.8102	81.02%
PPAR gamma	-	0.6379	63.79%
Honey bee toxicity	-	0.9003	90.03%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	+	0.8387	83.87%

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	98.88%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.57%	97.25%
CHEMBL2581	P07339	Cathepsin D	95.36%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.91%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.05%	97.09%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	88.10%	95.89%
CHEMBL3359	P21462	Formyl peptide receptor 1	87.36%	93.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.24%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.66%	91.11%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	86.20%	92.62%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.87%	97.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.91%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.79%	95.89%
CHEMBL1907	P15144	Aminopeptidase N	83.63%	93.31%
CHEMBL4306	P22460	Voltage-gated potassium channel subunit Kv1.5	80.03%	94.03%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139589773
• LOTUS: LTS0083350
• wikiData: Q105368890