Graphostrin H

Details

• Internal ID: 5a7abf03-622f-4d15-9d26-526b7cb91415
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives
• IUPAC Name: 4-hydroxy-6-(4-hydroxybut-2-en-2-yl)-3-methylpyran-2-one
• InChI: InChI=1S/C10H12O4/c1-6(3-4-11)9-5-8(12)7(2)10(13)14-9/h3,5,11-12H,4H2,1-2H3
• InChI Key: NRVMAFNXASJMIN-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₂O₄
• Molecular Weight: 196.20 g/mol
• Exact Mass: 196.07355886 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 0.90
• Atomic LogP (AlogP): 1.05
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9734	97.34%
Caco-2	+	0.7762	77.62%
Blood Brain Barrier	-	0.5072	50.72%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.8320	83.20%
OATP2B1 inhibitior	-	0.8579	85.79%
OATP1B1 inhibitior	+	0.8822	88.22%
OATP1B3 inhibitior	+	0.9623	96.23%
MATE1 inhibitior	-	0.6400	64.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.8032	80.32%
P-glycoprotein inhibitior	-	0.9638	96.38%
P-glycoprotein substrate	-	0.9106	91.06%
CYP3A4 substrate	-	0.6373	63.73%
CYP2C9 substrate	+	0.6319	63.19%
CYP2D6 substrate	-	0.8823	88.23%
CYP3A4 inhibition	-	0.7196	71.96%
CYP2C9 inhibition	-	0.7086	70.86%
CYP2C19 inhibition	+	0.5677	56.77%
CYP2D6 inhibition	-	0.8859	88.59%
CYP1A2 inhibition	+	0.5234	52.34%
CYP2C8 inhibition	-	0.8985	89.85%
CYP inhibitory promiscuity	+	0.5237	52.37%
UGT catelyzed	-	0.5638	56.38%
Carcinogenicity (binary)	-	0.8358	83.58%
Carcinogenicity (trinary)	Non-required	0.7792	77.92%
Eye corrosion	-	0.9707	97.07%
Eye irritation	+	0.9309	93.09%
Skin irritation	-	0.6143	61.43%
Skin corrosion	-	0.9486	94.86%
Ames mutagenesis	-	0.6954	69.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.8045	80.45%
Micronuclear	-	0.6026	60.26%
Hepatotoxicity	+	0.5552	55.52%
skin sensitisation	-	0.5742	57.42%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.5667	56.67%
Mitochondrial toxicity	-	0.6250	62.50%
Nephrotoxicity	-	0.8216	82.16%
Acute Oral Toxicity (c)	III	0.5600	56.00%
Estrogen receptor binding	-	0.8458	84.58%
Androgen receptor binding	-	0.5639	56.39%
Thyroid receptor binding	-	0.7662	76.62%
Glucocorticoid receptor binding	-	0.5599	55.99%
Aromatase binding	-	0.7337	73.37%
PPAR gamma	+	0.5386	53.86%
Honey bee toxicity	-	0.9598	95.98%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	-	0.7300	73.00%
Fish aquatic toxicity	+	0.9471	94.71%

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	96.15%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	93.68%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.74%	95.56%
CHEMBL2581	P07339	Cathepsin D	91.27%	98.95%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	84.69%	93.65%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.69%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.37%	99.17%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	83.72%	89.34%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.33%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.86%	94.45%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.06%	94.00%
CHEMBL4581	P52732	Kinesin-like protein 1	81.42%	93.18%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146684233
• LOTUS: LTS0140935
• wikiData: Q105184832