Waol acid

Details

• Internal ID: bd881922-c314-44b3-bf9d-23f026de1f1e
• Taxonomy: Organoheterocyclic compounds > Pyrans
• IUPAC Name: (2R,3R,6R)-3-hydroxy-6-[(E,1S)-1-hydroxybut-2-enyl]-2-[(E)-prop-1-enyl]-3,6-dihydro-2H-pyran-5-carboxylic acid
• InChI: InChI=1S/C13H18O5/c1-3-5-9(14)12-8(13(16)17)7-10(15)11(18-12)6-4-2/h3-7,9-12,14-15H,1-2H3,(H,16,17)/b5-3+,6-4+/t9-,10+,11+,12+/m0/s1
• InChI Key: ZJPNWNNXUHAYDP-FUSHBVLJSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₈O₅
• Molecular Weight: 254.28 g/mol
• Exact Mass: 254.11542367 g/mol
• Topological Polar Surface Area (TPSA): 87.00 Ų
• XlogP: 0.10
• Atomic LogP (AlogP): 0.64
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 4

Synonyms

• (2R,3R,6R)-3-hydroxy-6-[(E,1S)-1-hydroxybut-2-enyl]-2-[(E)-prop-1-enyl]-3,6-dihydro-2H-pyran-5-carboxylic acid
• (2R,3R,6R)-3-hydroxy-6-((E,1S)-1-hydroxybut-2-enyl)-2-((E)-prop-1-enyl)-3,6-dihydro-2H-pyran-5-carboxylic acid
• RefChem:194749
• CHEBI:204919

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9034	90.34%
Caco-2	-	0.7204	72.04%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.7758	77.58%
OATP2B1 inhibitior	-	0.8624	86.24%
OATP1B1 inhibitior	+	0.8381	83.81%
OATP1B3 inhibitior	+	0.9735	97.35%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9502	95.02%
P-glycoprotein inhibitior	-	0.9165	91.65%
P-glycoprotein substrate	-	0.8921	89.21%
CYP3A4 substrate	-	0.5564	55.64%
CYP2C9 substrate	-	0.5924	59.24%
CYP2D6 substrate	-	0.9000	90.00%
CYP3A4 inhibition	-	0.9275	92.75%
CYP2C9 inhibition	-	0.9246	92.46%
CYP2C19 inhibition	-	0.7943	79.43%
CYP2D6 inhibition	-	0.9425	94.25%
CYP1A2 inhibition	-	0.9495	94.95%
CYP2C8 inhibition	-	0.9209	92.09%
CYP inhibitory promiscuity	-	0.8249	82.49%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8443	84.43%
Carcinogenicity (trinary)	Non-required	0.5329	53.29%
Eye corrosion	-	0.8859	88.59%
Eye irritation	-	0.8881	88.81%
Skin irritation	+	0.6340	63.40%
Skin corrosion	-	0.9056	90.56%
Ames mutagenesis	-	0.7137	71.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.6038	60.38%
Micronuclear	+	0.7000	70.00%
Hepatotoxicity	+	0.6689	66.89%
skin sensitisation	-	0.7611	76.11%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.5333	53.33%
Mitochondrial toxicity	-	0.6250	62.50%
Nephrotoxicity	+	0.6334	63.34%
Acute Oral Toxicity (c)	III	0.4231	42.31%
Estrogen receptor binding	-	0.6785	67.85%
Androgen receptor binding	-	0.7510	75.10%
Thyroid receptor binding	-	0.5852	58.52%
Glucocorticoid receptor binding	+	0.5931	59.31%
Aromatase binding	-	0.6644	66.44%
PPAR gamma	-	0.5875	58.75%
Honey bee toxicity	-	0.8075	80.75%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.7800	78.00%
Fish aquatic toxicity	+	0.6982	69.82%

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	91.99%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.46%	95.56%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	88.81%	87.67%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	88.28%	81.11%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	84.89%	89.34%
CHEMBL3401	O75469	Pregnane X receptor	83.86%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.21%	99.17%
CHEMBL2581	P07339	Cathepsin D	83.09%	98.95%
CHEMBL3714130	P46095	G-protein coupled receptor 6	81.12%	97.36%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 102367306
• LOTUS: LTS0209399
• wikiData: Q77420948