Multiforisin I

Details

• Internal ID: 5d49cb86-ef64-4eda-b64f-cdeb88cf9a59
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives
• IUPAC Name: 3,5-bis(hydroxymethyl)-4-methoxy-6-[(E)-prop-1-enyl]pyran-2-one
• InChI: InChI=1S/C11H14O5/c1-3-4-9-7(5-12)10(15-2)8(6-13)11(14)16-9/h3-4,12-13H,5-6H2,1-2H3/b4-3+
• InChI Key: OGXXOFURFAHPLQ-ONEGZZNKSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₄O₅
• Molecular Weight: 226.23 g/mol
• Exact Mass: 226.08412354 g/mol
• Topological Polar Surface Area (TPSA): 76.00 Ų
• XlogP: -0.20
• Atomic LogP (AlogP): 0.67
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8912	89.12%
Caco-2	-	0.5155	51.55%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.8634	86.34%
OATP2B1 inhibitior	-	0.8552	85.52%
OATP1B1 inhibitior	+	0.8437	84.37%
OATP1B3 inhibitior	+	0.9594	95.94%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.7037	70.37%
P-glycoprotein inhibitior	-	0.9235	92.35%
P-glycoprotein substrate	-	0.9301	93.01%
CYP3A4 substrate	-	0.5699	56.99%
CYP2C9 substrate	-	0.6162	61.62%
CYP2D6 substrate	-	0.8652	86.52%
CYP3A4 inhibition	-	0.7771	77.71%
CYP2C9 inhibition	-	0.8552	85.52%
CYP2C19 inhibition	-	0.5788	57.88%
CYP2D6 inhibition	-	0.9178	91.78%
CYP1A2 inhibition	-	0.7929	79.29%
CYP2C8 inhibition	-	0.9152	91.52%
CYP inhibitory promiscuity	-	0.5576	55.76%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8281	82.81%
Carcinogenicity (trinary)	Non-required	0.7713	77.13%
Eye corrosion	-	0.9655	96.55%
Eye irritation	+	0.7799	77.99%
Skin irritation	-	0.7901	79.01%
Skin corrosion	-	0.9723	97.23%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7161	71.61%
Micronuclear	-	0.6100	61.00%
Hepatotoxicity	+	0.5431	54.31%
skin sensitisation	-	0.6853	68.53%
Respiratory toxicity	-	0.6000	60.00%
Reproductive toxicity	+	0.5197	51.97%
Mitochondrial toxicity	-	0.6375	63.75%
Nephrotoxicity	-	0.7127	71.27%
Acute Oral Toxicity (c)	III	0.7116	71.16%
Estrogen receptor binding	+	0.7100	71.00%
Androgen receptor binding	-	0.6185	61.85%
Thyroid receptor binding	-	0.6462	64.62%
Glucocorticoid receptor binding	+	0.6811	68.11%
Aromatase binding	-	0.7541	75.41%
PPAR gamma	+	0.7486	74.86%
Honey bee toxicity	-	0.8685	86.85%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	-	0.6800	68.00%
Fish aquatic toxicity	+	0.8435	84.35%

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	91.32%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.68%	95.56%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	88.11%	96.95%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	87.22%	86.92%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.13%	94.45%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.90%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.00%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	84.90%	94.73%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	84.48%	89.34%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.09%	99.17%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.64%	94.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10799242
• LOTUS: LTS0175488
• wikiData: Q77483379