(Z)-Mycophenolic Acid

Details

• Internal ID: fd1adb93-fc75-45cb-80a8-e82bb7bf3f96
• Taxonomy: Organoheterocyclic compounds > Isocoumarans > Isobenzofuranones > Phthalides
• IUPAC Name: 6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid
• InChI: InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)
• InChI Key: HPNSFSBZBAHARI-UHFFFAOYSA-N
• Popularity: 4,746 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₀O₆
• Molecular Weight: 320.30 g/mol
• Exact Mass: 320.12598835 g/mol
• Topological Polar Surface Area (TPSA): 93.10 Ų
• XlogP: 3.20

Synonyms

• Prestwick0_000556
• Prestwick1_000556
• Spectrum2_000892
• Spectrum3_000797
• Spectrum4_000890
• Oprea1_330442
• KBioGR_001300
• KBioSS_002544
• DivK1c_000146
• SPBio_000704
• SPBio_002552
• KBio1_000146
• KBio2_002535
• KBio2_005103
• KBio2_007671
• KBio3_001754
• DTXSID70860315
• NINDS_000146
• HMS3267P14
• HMS3656M06
• HMS3744O07
• HMS3870C03
• 6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methylhex-4-enoic acid
• AKOS030242136
• SMP1_000202
• NCGC00016786-14
• NCI60_000659
• PD164114
• FT-0629048
• FT-0774678
• Q27164271
• 6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydroisobenzofuran-5-yl)-4-methyl-hex-4-enoic acid

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL1822	P20839	Inosine-5'-monophosphate dehydrogenase 1	19 nM	IC50	via Super-PRED
CHEMBL2002	P12268	Inosine-5'-monophosphate dehydrogenase 2	7 nM	Ki	via Super-PRED
CHEMBL1293235	P02545	Prelamin-A/C	141.3 nM	Potency	via Super-PRED
CHEMBL1293232	Q16637	Survival motor neuron protein	63.1 nM	Potency	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.75%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.68%	95.56%
CHEMBL2581	P07339	Cathepsin D	91.96%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.88%	99.17%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.87%	99.23%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.16%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.60%	86.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.33%	85.14%
CHEMBL340	P08684	Cytochrome P450 3A4	84.51%	91.19%
CHEMBL3401	O75469	Pregnane X receptor	83.08%	94.73%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.07%	95.50%
CHEMBL4208	P20618	Proteasome component C5	82.46%	90.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.34%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.02%	96.09%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	80.58%	99.15%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 4272
• LOTUS: LTS0101803
• wikiData: Q27164271