Bipolarisenol

Details

• Internal ID: 9feb74b1-3f97-4a3c-80b9-b68642fd35b4
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Styrenes
• IUPAC Name: (2R,4S)-2,4-dihydroxy-7-[2-(3-hydroxyphenyl)ethenyl]-3,4-dihydro-2H-pyrano[3,2-c]pyran-5-one
• InChI: InChI=1S/C16H14O6/c17-10-3-1-2-9(6-10)4-5-11-7-13-15(16(20)21-11)12(18)8-14(19)22-13/h1-7,12,14,17-19H,8H2/t12-,14+/m0/s1
• InChI Key: FUNLYCYTCODKLE-GXTWGEPZSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₄O₆
• Molecular Weight: 302.28 g/mol
• Exact Mass: 302.07903816 g/mol
• Topological Polar Surface Area (TPSA): 96.20 Ų
• XlogP: 1.20
• Atomic LogP (AlogP): 1.65
• H-Bond Acceptor: 6
• H-Bond Donor: 3
• Rotatable Bonds: 2

Synonyms

• (2R,4S)-2,4-dihydroxy-7-[2-(3-hydroxyphenyl)ethenyl]-3,4-dihydro-2H-pyrano[3,2-c]pyran-5-one
• (2R,4S)-2,4-dihydroxy-7-(2-(3-hydroxyphenyl)ethenyl)-3,4-dihydro-2H-pyrano(3,2-c)pyran-5-one
• RefChem:119957
• CHEBI:206509

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9659	96.59%
Caco-2	+	0.5805	58.05%
Blood Brain Barrier	-	0.8000	80.00%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.5960	59.60%
OATP2B1 inhibitior	-	0.7171	71.71%
OATP1B1 inhibitior	+	0.9278	92.78%
OATP1B3 inhibitior	+	0.8701	87.01%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.7118	71.18%
P-glycoprotein inhibitior	-	0.8419	84.19%
P-glycoprotein substrate	-	0.7548	75.48%
CYP3A4 substrate	+	0.5642	56.42%
CYP2C9 substrate	-	0.5639	56.39%
CYP2D6 substrate	-	0.8422	84.22%
CYP3A4 inhibition	+	0.6447	64.47%
CYP2C9 inhibition	-	0.7261	72.61%
CYP2C19 inhibition	-	0.7620	76.20%
CYP2D6 inhibition	-	0.8673	86.73%
CYP1A2 inhibition	-	0.7912	79.12%
CYP2C8 inhibition	-	0.5618	56.18%
CYP inhibitory promiscuity	-	0.7625	76.25%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.5300	53.00%
Eye corrosion	-	0.9878	98.78%
Eye irritation	-	0.6989	69.89%
Skin irritation	-	0.5296	52.96%
Skin corrosion	-	0.9683	96.83%
Ames mutagenesis	+	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6155	61.55%
Micronuclear	+	0.8059	80.59%
Hepatotoxicity	+	0.5757	57.57%
skin sensitisation	-	0.6460	64.60%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	-	0.8072	80.72%
Acute Oral Toxicity (c)	II	0.3764	37.64%
Estrogen receptor binding	+	0.8715	87.15%
Androgen receptor binding	+	0.7581	75.81%
Thyroid receptor binding	-	0.5358	53.58%
Glucocorticoid receptor binding	+	0.6233	62.33%
Aromatase binding	+	0.7982	79.82%
PPAR gamma	+	0.8085	80.85%
Honey bee toxicity	-	0.7753	77.53%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.8598	85.98%

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	98.18%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.77%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.08%	86.33%
CHEMBL3194	P02766	Transthyretin	91.47%	90.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.88%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.63%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.54%	99.23%
CHEMBL1951	P21397	Monoamine oxidase A	86.70%	91.49%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.91%	94.45%
CHEMBL2581	P07339	Cathepsin D	85.38%	98.95%
CHEMBL2535	P11166	Glucose transporter	82.84%	98.75%
CHEMBL3401	O75469	Pregnane X receptor	82.29%	94.73%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.89%	96.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.04%	95.89%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.88%	90.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139585602
• LOTUS: LTS0013038
• wikiData: Q77483290