Melledonal C

Details

• Internal ID: eaf6cf81-7bce-4e99-9604-07bd16e4a73e
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Illudanes and illudins > Melleolides and analogues
• IUPAC Name: [(2R,2aS,4aR,7R,7aS,7bR)-3-formyl-2a,4a,7-trihydroxy-6,6,7b-trimethyl-2,5,7,7a-tetrahydro-1H-cyclobuta[e]inden-2-yl] 3-chloro-6-hydroxy-4-methoxy-2-methylbenzoate
• SMILES (Canonical): CC1=C(C(=CC(=C1Cl)OC)O)C(=O)OC2CC3(C2(C(=CC4(C3C(C(C4)(C)C)O)O)C=O)O)C
• SMILES (Isomeric): CC1=C(C(=CC(=C1Cl)OC)O)C(=O)O[C@@H]2C[C@]3([C@@]2(C(=C[C@]4([C@@H]3[C@H](C(C4)(C)C)O)O)C=O)O)C
• InChI: InChI=1S/C24H29ClO8/c1-11-16(13(27)6-14(32-5)17(11)25)20(29)33-15-8-22(4)18-19(28)21(2,3)10-23(18,30)7-12(9-26)24(15,22)31/h6-7,9,15,18-19,27-28,30-31H,8,10H2,1-5H3/t15-,18-,19-,22-,23+,24+/m1/s1
• InChI Key: RCBZBPPFXBBNCD-IQEKTTGQSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₂₉ClO₈
• Molecular Weight: 480.90 g/mol
• Exact Mass: 480.1550956 g/mol
• Topological Polar Surface Area (TPSA): 134.00 Ų
• XlogP: 3.10

Synonyms

• 117458-35-2
• CHEMBL1078144
• DTXSID70922427
• [(2R,2aS,4aR,7R,7aS,7bR)-3-formyl-2a,4a,7-trihydroxy-6,6,7b-trimethyl-2,5,7,7a-tetrahydro-1H-cyclobuta[e]inden-2-yl] 3-chloro-6-hydroxy-4-methoxy-2-methyl-benzoate
• 3-Formyl-2a,4a,7-trihydroxy-6,6,7b-trimethyl-2,2a,4a,5,6,7,7a,7b-octahydro-1H-cyclobuta[e]inden-2-yl 3-chloro-6-hydroxy-4-methoxy-2-methylbenzoate
• Benzoic acid, 3-chloro-6-hydroxy-4-methoxy-2-methyl-,3-formyl-2,2a,4a,5,6,7,7a,7b-octahydro-2a,4a,7-trihydroxy-6,6,7b-trimethyl-1H-cyclobut(e)inden-2-yl ester, (2R-(2alpha,2abeta,4aalpha,7beta,7aalpha,7bbeta))-

2D Structure

ADMET Properties (via admetSAR 2)

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

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	97.87%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.53%	95.56%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	93.02%	98.11%
CHEMBL3194	P02766	Transthyretin	92.92%	90.71%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.88%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.63%	94.45%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	91.07%	96.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.96%	86.33%
CHEMBL241	Q14432	Phosphodiesterase 3A	89.72%	92.94%
CHEMBL3492	P49721	Proteasome Macropain subunit	88.93%	90.24%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	87.93%	91.07%
CHEMBL4208	P20618	Proteasome component C5	87.56%	90.00%
CHEMBL340	P08684	Cytochrome P450 3A4	87.27%	91.19%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.00%	94.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.36%	97.14%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	83.44%	96.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.25%	95.89%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	83.22%	96.90%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.42%	95.50%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.28%	96.00%

Plants that contains it

• Aegle marmelos

Cross-Links

• PubChem: 189493
• LOTUS: LTS0101690
• wikiData: Q105030370