Moriniafungin

Details

• Internal ID: a9ae18e7-0e76-4447-90b3-7e1d6df93ad0
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
• IUPAC Name: (1R,2S,4R,5R,8R,9S,11R)-2-[[(2S,5R,6R,7R,9R,10R)-2-(7-carboxyheptyl)-10-hydroxy-6-methoxy-7-methyl-3-oxo-1,4,8-trioxaspiro[4.5]decan-9-yl]oxymethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid
• SMILES (Canonical): CC1CCC2C1CC3(C4CC2(C3(C(=C4)C(C)C)C(=O)O)C=O)COC5C(C6(C(C(O5)C)OC)OC(C(=O)O6)CCCCCCCC(=O)O)O
• SMILES (Isomeric): C[C@@H]1CC[C@@H]2[C@@H]1C[C@@]3([C@@H]4C[C@]2([C@]3(C(=C4)C(C)C)C(=O)O)C=O)CO[C@H]5[C@H]([C@@]6([C@@H]([C@H](O5)C)OC)O[C@H](C(=O)O6)CCCCCCCC(=O)O)O
• InChI: InChI=1S/C37H54O12/c1-20(2)26-15-23-16-34(18-38)25-14-13-21(3)24(25)17-35(23,36(26,34)33(43)44)19-46-32-29(41)37(30(45-5)22(4)47-32)48-27(31(42)49-37)11-9-7-6-8-10-12-28(39)40/h15,18,20-25,27,29-30,32,41H,6-14,16-17,19H2,1-5H3,(H,39,40)(H,43,44)/t21-,22-,23+,24-,25-,27+,29-,30-,32-,34+,35+,36+,37-/m1/s1
• InChI Key: UDEBDAZBOLNLCQ-FTMOPRGTSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₇H₅₄O₁₂
• Molecular Weight: 690.80 g/mol
• Exact Mass: 690.36152715 g/mol
• Topological Polar Surface Area (TPSA): 175.00 Ų
• XlogP: 3.90

Synonyms

• CHEMBL1234422
• Q27463393
• (1R,2S,4R,5R,8R,9S,11R)-2-({[(2S,5R,6R,7R,9R,10R)-2-(7-carboxyheptyl)-6-hydroxy-10-methoxy-9-methyl-3-oxo-1,4,8-trioxaspiro[4.5]dec-7-yl]oxy}methyl)-9-formyl-5-methyl-13-(1-methylethyl)tetracyclo[7.4.0.0~2,11~.0~4,8~]tridec-12-ene-1-carboxylic acid (non-preferred name)
• (1S,4R,5R,9S,11S)-2-({[(2S,5R,6R,7R,9S,10R)-2-(7-CARBOXYHEPTYL)-6-HYDROXY-10-METHOXY-9-METHYL-3-OXO-1,4,8-TRIOXASPIRO[4
• (1s,4r,5r,9s,11s)-2-({[(2s,5r,6r,7r,9s,10r)-2-(7-Carboxyheptyl)-6-Hydroxy-10-Methoxy-9-Methyl-3-Oxo-1,4,8-Trioxaspiro[4.5]dec-7-Yl]oxy}methyl)-9-Formyl-13-Isopropyl-5-Methyltetracyclo[7.4.0.02,11.04.8]tridec-12-Ene-1-Carboxylic Acid
• .5]DEC-7-YL]OXY}METHYL)-9-FORMYL-13-ISOPROPYL-5-METHYLTETRACYCLO[7.4.0.02,11.04.8]TRIDEC-12-ENE-1-CARBOXYLIC ACID

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	99.32%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.40%	96.09%
CHEMBL2581	P07339	Cathepsin D	96.07%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.22%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.63%	94.45%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	93.51%	96.77%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.16%	85.14%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	91.84%	93.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.21%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	89.42%	94.73%
CHEMBL340	P08684	Cytochrome P450 3A4	88.97%	91.19%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.46%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.43%	99.23%
CHEMBL221	P23219	Cyclooxygenase-1	87.02%	90.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.36%	96.00%
CHEMBL3714130	P46095	G-protein coupled receptor 6	85.87%	97.36%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.71%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.58%	89.00%
CHEMBL4208	P20618	Proteasome component C5	83.54%	90.00%
CHEMBL211	P08172	Muscarinic acetylcholine receptor M2	82.47%	94.97%
CHEMBL4330	Q9NS75	Cysteinyl leukotriene receptor 2	81.50%	98.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.41%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.28%	93.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 49867325
• LOTUS: LTS0090570
• wikiData: Q27463393