Herierin V

Details

• Internal ID: fdfa2708-aff1-4915-8c28-d6db41cfdb25
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives
• IUPAC Name: [6-(hydroxymethyl)-2-methyl-4-oxopyran-3-yl]methyl acetate
• InChI: InChI=1S/C10H12O5/c1-6-9(5-14-7(2)12)10(13)3-8(4-11)15-6/h3,11H,4-5H2,1-2H3
• InChI Key: ZJOQNLIZCPEDQF-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₂O₅
• Molecular Weight: 212.20 g/mol
• Exact Mass: 212.06847348 g/mol
• Topological Polar Surface Area (TPSA): 72.80 Ų
• XlogP: -0.70
• Atomic LogP (AlogP): 0.50
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8773	87.73%
Caco-2	+	0.6639	66.39%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.8275	82.75%
OATP2B1 inhibitior	-	0.8566	85.66%
OATP1B1 inhibitior	+	0.8975	89.75%
OATP1B3 inhibitior	+	0.9206	92.06%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.8695	86.95%
P-glycoprotein inhibitior	-	0.9645	96.45%
P-glycoprotein substrate	-	0.9557	95.57%
CYP3A4 substrate	-	0.5586	55.86%
CYP2C9 substrate	-	0.5886	58.86%
CYP2D6 substrate	-	0.8949	89.49%
CYP3A4 inhibition	-	0.8845	88.45%
CYP2C9 inhibition	-	0.9088	90.88%
CYP2C19 inhibition	-	0.7862	78.62%
CYP2D6 inhibition	-	0.9572	95.72%
CYP1A2 inhibition	-	0.8204	82.04%
CYP2C8 inhibition	-	0.8824	88.24%
CYP inhibitory promiscuity	-	0.8806	88.06%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.7260	72.60%
Eye corrosion	-	0.9757	97.57%
Eye irritation	+	0.7521	75.21%
Skin irritation	-	0.7830	78.30%
Skin corrosion	-	0.9619	96.19%
Ames mutagenesis	+	0.5863	58.63%
Human Ether-a-go-go-Related Gene inhibition	-	0.7739	77.39%
Micronuclear	-	0.7501	75.01%
Hepatotoxicity	+	0.5316	53.16%
skin sensitisation	-	0.7290	72.90%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	-	0.5667	56.67%
Mitochondrial toxicity	-	0.7625	76.25%
Nephrotoxicity	-	0.6325	63.25%
Acute Oral Toxicity (c)	III	0.6540	65.40%
Estrogen receptor binding	-	0.7845	78.45%
Androgen receptor binding	+	0.5385	53.85%
Thyroid receptor binding	-	0.8988	89.88%
Glucocorticoid receptor binding	-	0.5699	56.99%
Aromatase binding	-	0.5664	56.64%
PPAR gamma	-	0.6877	68.77%
Honey bee toxicity	-	0.9321	93.21%
Biodegradation	+	0.6000	60.00%
Crustacea aquatic toxicity	-	0.7650	76.50%
Fish aquatic toxicity	+	0.7020	70.20%

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	92.70%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.01%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.43%	94.45%
CHEMBL2581	P07339	Cathepsin D	90.35%	98.95%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	90.21%	96.95%
CHEMBL3401	O75469	Pregnane X receptor	89.83%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.92%	99.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.44%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.22%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.33%	94.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146682707
• LOTUS: LTS0243464
• wikiData: Q105378020