Multiforisin H

Details

• Internal ID: f9eb9ab5-2a99-4a65-b33f-8e4e200e964c
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives
• IUPAC Name: [5-(hydroxymethyl)-4-methoxy-6-oxo-2-[(E)-prop-1-enyl]pyran-3-yl]methyl acetate
• InChI: InChI=1S/C13H16O6/c1-4-5-11-10(7-18-8(2)15)12(17-3)9(6-14)13(16)19-11/h4-5,14H,6-7H2,1-3H3/b5-4+
• InChI Key: RIWMXABBCUAUDO-SNAWJCMRSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₆O₆
• Molecular Weight: 268.26 g/mol
• Exact Mass: 268.09468823 g/mol
• Topological Polar Surface Area (TPSA): 82.10 Ų
• XlogP: 0.40
• Atomic LogP (AlogP): 1.24
• H-Bond Acceptor: 6
• H-Bond Donor: 1
• Rotatable Bonds: 5

Synonyms

• CHEBI:216878
• [5-(hydroxymethyl)-4-methoxy-6-oxo-2-[(E)-prop-1-enyl]pyran-3-yl]methyl Acetate

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9384	93.84%
Caco-2	+	0.6456	64.56%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.8226	82.26%
OATP2B1 inhibitior	-	0.8601	86.01%
OATP1B1 inhibitior	+	0.8393	83.93%
OATP1B3 inhibitior	+	0.9403	94.03%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.6000	60.00%
P-glycoprotein inhibitior	-	0.8808	88.08%
P-glycoprotein substrate	-	0.8631	86.31%
CYP3A4 substrate	+	0.5119	51.19%
CYP2C9 substrate	-	0.8032	80.32%
CYP2D6 substrate	-	0.8799	87.99%
CYP3A4 inhibition	-	0.7404	74.04%
CYP2C9 inhibition	-	0.8767	87.67%
CYP2C19 inhibition	-	0.6725	67.25%
CYP2D6 inhibition	-	0.9392	93.92%
CYP1A2 inhibition	-	0.7099	70.99%
CYP2C8 inhibition	-	0.7924	79.24%
CYP inhibitory promiscuity	-	0.8366	83.66%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.8541	85.41%
Carcinogenicity (trinary)	Non-required	0.7706	77.06%
Eye corrosion	-	0.9769	97.69%
Eye irritation	-	0.4891	48.91%
Skin irritation	-	0.8008	80.08%
Skin corrosion	-	0.9711	97.11%
Ames mutagenesis	-	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6104	61.04%
Micronuclear	-	0.6741	67.41%
Hepatotoxicity	+	0.5250	52.50%
skin sensitisation	-	0.7636	76.36%
Respiratory toxicity	-	0.6111	61.11%
Reproductive toxicity	-	0.5359	53.59%
Mitochondrial toxicity	-	0.7875	78.75%
Nephrotoxicity	-	0.6099	60.99%
Acute Oral Toxicity (c)	III	0.6040	60.40%
Estrogen receptor binding	+	0.7542	75.42%
Androgen receptor binding	-	0.5378	53.78%
Thyroid receptor binding	-	0.7587	75.87%
Glucocorticoid receptor binding	+	0.6803	68.03%
Aromatase binding	-	0.5500	55.00%
PPAR gamma	+	0.8451	84.51%
Honey bee toxicity	-	0.8189	81.89%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	+	0.9379	93.79%

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	93.19%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.80%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.97%	99.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	90.16%	96.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.55%	86.33%
CHEMBL340	P08684	Cytochrome P450 3A4	86.09%	91.19%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.86%	96.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.56%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	84.30%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.45%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.29%	94.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.77%	85.14%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10378326
• LOTUS: LTS0101279
• wikiData: Q77499923