Multiforisin B

Details

• Internal ID: 243db23e-50ee-4f39-aecf-90878159a8d1
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives
• IUPAC Name: [5-formyl-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)C=O
• SMILES (Isomeric): C/C=C/C1=C(C(=C(C(=O)O1)COC(=O)C)OC)C=O
• InChI: InChI=1S/C13H14O6/c1-4-5-11-9(6-14)12(17-3)10(13(16)19-11)7-18-8(2)15/h4-6H,7H2,1-3H3/b5-4+
• InChI Key: OEJSTEMKJGRPOJ-SNAWJCMRSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₄O₆
• Molecular Weight: 266.25 g/mol
• Exact Mass: 266.07903816 g/mol
• Topological Polar Surface Area (TPSA): 78.90 Ų
• XlogP: 0.40
• Atomic LogP (AlogP): 1.56
• H-Bond Acceptor: 6
• H-Bond Donor: 0
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9768	97.68%
Caco-2	+	0.7141	71.41%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7828	78.28%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8130	81.30%
OATP1B3 inhibitior	+	0.9459	94.59%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.6616	66.16%
P-glycoprotein inhibitior	-	0.8328	83.28%
P-glycoprotein substrate	-	0.8576	85.76%
CYP3A4 substrate	+	0.5056	50.56%
CYP2C9 substrate	-	0.6070	60.70%
CYP2D6 substrate	-	0.8814	88.14%
CYP3A4 inhibition	-	0.7701	77.01%
CYP2C9 inhibition	-	0.8286	82.86%
CYP2C19 inhibition	-	0.5617	56.17%
CYP2D6 inhibition	-	0.9284	92.84%
CYP1A2 inhibition	+	0.5778	57.78%
CYP2C8 inhibition	-	0.7501	75.01%
CYP inhibitory promiscuity	-	0.5115	51.15%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8541	85.41%
Carcinogenicity (trinary)	Non-required	0.7211	72.11%
Eye corrosion	-	0.9584	95.84%
Eye irritation	-	0.6204	62.04%
Skin irritation	-	0.7851	78.51%
Skin corrosion	-	0.9736	97.36%
Ames mutagenesis	+	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5862	58.62%
Micronuclear	-	0.6041	60.41%
Hepatotoxicity	+	0.5250	52.50%
skin sensitisation	-	0.7759	77.59%
Respiratory toxicity	-	0.6111	61.11%
Reproductive toxicity	+	0.5889	58.89%
Mitochondrial toxicity	-	0.8875	88.75%
Nephrotoxicity	+	0.5743	57.43%
Acute Oral Toxicity (c)	III	0.5700	57.00%
Estrogen receptor binding	+	0.6302	63.02%
Androgen receptor binding	+	0.6188	61.88%
Thyroid receptor binding	-	0.7747	77.47%
Glucocorticoid receptor binding	-	0.5408	54.08%
Aromatase binding	-	0.5237	52.37%
PPAR gamma	+	0.5922	59.22%
Honey bee toxicity	-	0.8524	85.24%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.7100	71.00%
Fish aquatic toxicity	+	0.9661	96.61%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.90%	95.56%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	88.39%	98.11%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.99%	96.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.98%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	87.27%	94.73%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.16%	85.14%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.84%	99.17%
CHEMBL2581	P07339	Cathepsin D	84.55%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.47%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.38%	94.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.01%	94.33%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.62%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.20%	89.00%

Plants that contains it

• Trifolium alexandrinum

Cross-Links

• PubChem: 10355536
• LOTUS: LTS0229661
• wikiData: Q105367215