Multiforisin G

Details

• Internal ID: c917914f-82d7-4a9c-8753-4d164fa2494b
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives
• IUPAC Name: [5-(hydroxymethyl)-4-methoxy-2-oxo-6-[(E)-prop-1-enyl]pyran-3-yl]methyl acetate
• SMILES (Canonical): CC=CC1=C(C(=C(C(=O)O1)COC(=O)C)OC)CO
• SMILES (Isomeric): C/C=C/C1=C(C(=C(C(=O)O1)COC(=O)C)OC)CO
• InChI: InChI=1S/C13H16O6/c1-4-5-11-9(6-14)12(17-3)10(13(16)19-11)7-18-8(2)15/h4-5,14H,6-7H2,1-3H3/b5-4+
• InChI Key: YAFCNEMAEHLWHN-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: -0.10
• Atomic LogP (AlogP): 1.24
• H-Bond Acceptor: 6
• H-Bond Donor: 1
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9384	93.84%
Caco-2	+	0.7043	70.43%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.8226	82.26%
OATP2B1 inhibitior	-	0.8593	85.93%
OATP1B1 inhibitior	+	0.8383	83.83%
OATP1B3 inhibitior	+	0.9403	94.03%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.5000	50.00%
P-glycoprotein inhibitior	-	0.8362	83.62%
P-glycoprotein substrate	-	0.8803	88.03%
CYP3A4 substrate	-	0.5000	50.00%
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	-	0.8107	81.07%
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	+	0.6120	61.20%
Skin irritation	-	0.8008	80.08%
Skin corrosion	-	0.9711	97.11%
Ames mutagenesis	-	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6349	63.49%
Micronuclear	-	0.6741	67.41%
Hepatotoxicity	+	0.5250	52.50%
skin sensitisation	-	0.7636	76.36%
Respiratory toxicity	-	0.6222	62.22%
Reproductive toxicity	-	0.5359	53.59%
Mitochondrial toxicity	-	0.7875	78.75%
Nephrotoxicity	-	0.5838	58.38%
Acute Oral Toxicity (c)	III	0.6040	60.40%
Estrogen receptor binding	+	0.7781	77.81%
Androgen receptor binding	-	0.5378	53.78%
Thyroid receptor binding	-	0.7111	71.11%
Glucocorticoid receptor binding	+	0.5706	57.06%
Aromatase binding	-	0.5840	58.40%
PPAR gamma	+	0.6901	69.01%
Honey bee toxicity	-	0.8498	84.98%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.6800	68.00%
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
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.34%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.98%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.97%	99.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	87.19%	96.95%
CHEMBL3401	O75469	Pregnane X receptor	86.80%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.42%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.00%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.06%	96.00%
CHEMBL2581	P07339	Cathepsin D	83.82%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.47%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.25%	89.00%
CHEMBL340	P08684	Cytochrome P450 3A4	82.80%	91.19%
CHEMBL2664	P23526	Adenosylhomocysteinase	81.54%	86.67%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10265001
• LOTUS: LTS0167242
• wikiData: Q77520926