Isofusicomycin A

Details

• Internal ID: 6e2ab313-cfef-4cb7-a160-baaa33b94162
• Taxonomy: Organoheterocyclic compounds > Oxanes
• IUPAC Name: [(2S)-2-[(1R,3R,6R,10S,11S,12R,14R)-10,12-dihydroxy-14-(hydroxymethyl)-3,10-dimethyl-6-tricyclo[9.3.0.03,7]tetradec-7-enyl]propyl] (2R)-2-[(2R,3R,5R,6S)-2-hydroxy-3,5-dimethyl-6-[(2S)-3-oxopentan-2-yl]oxan-2-yl]propanoate
• SMILES (Canonical): CCC(=O)C(C)C1C(CC(C(O1)(C(C)C(=O)OCC(C)C2CCC3(C2=CCC(C4C(CC(C4C3)CO)O)(C)O)C)O)C)C
• SMILES (Isomeric): CCC(=O)[C@@H](C)[C@@H]1[C@@H](C[C@H]([C@@](O1)([C@@H](C)C(=O)OC[C@@H](C)[C@H]2CC[C@]3(C2=CC[C@]([C@@H]4[C@@H](C[C@H]([C@H]4C3)CO)O)(C)O)C)O)C)C
• InChI: InChI=1S/C35H58O8/c1-9-28(37)22(5)31-19(2)14-21(4)35(41,43-31)23(6)32(39)42-18-20(3)25-10-12-33(7)16-26-24(17-36)15-29(38)30(26)34(8,40)13-11-27(25)33/h11,19-26,29-31,36,38,40-41H,9-10,12-18H2,1-8H3/t19-,20-,21-,22-,23+,24+,25-,26-,29-,30+,31+,33-,34+,35-/m1/s1
• InChI Key: HJMPLLRXUQKGPD-YAHGRDNBSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₅₈O₈
• Molecular Weight: 606.80 g/mol
• Exact Mass: 606.41316880 g/mol
• Topological Polar Surface Area (TPSA): 134.00 Ų
• XlogP: 5.30

Synonyms

• [(2S)-2-[(1R,3R,6R,10S,11S,12R,14R)-10,12-dihydroxy-14-(hydroxymethyl)-3,10-dimethyl-6-tricyclo[9.3.0.03,7]tetradec-7-enyl]propyl] (2R)-2-[(2R,3R,5R,6S)-2-hydroxy-3,5-dimethyl-6-[(2S)-3-oxopentan-2-yl]oxan-2-yl]propanoate
• ((2S)-2-((1R,3R,6R,10S,11S,12R,14R)-10,12-dihydroxy-14-(hydroxymethyl)-3,10-dimethyl-6-tricyclo(9.3.0.03,7)tetradec-7-enyl)propyl) (2R)-2-((2R,3R,5R,6S)-2-hydroxy-3,5-dimethyl-6-((2S)-3-oxopentan-2-yl)oxan-2-yl)propanoate
• (2S)-2-((1R,3R,6R,10S,11S,12R,14R)-10,12-Dihydroxy-14-(hydroxymethyl)-3,10-dimethyltricyclo(9.3.0.0,)tetradec-7-en-6-yl)propyl (2R)-2-((2R,3R,5R,6S)-2-hydroxy-3,5-dimethyl-6-((2S)-3-oxopentan-2-yl)oxan-2-yl)propanoic acid
• (2S)-2-[(1R,3R,6R,10S,11S,12R,14R)-10,12-Dihydroxy-14-(hydroxymethyl)-3,10-dimethyltricyclo[9.3.0.0,]tetradec-7-en-6-yl]propyl (2R)-2-[(2R,3R,5R,6S)-2-hydroxy-3,5-dimethyl-6-[(2S)-3-oxopentan-2-yl]oxan-2-yl]propanoic acid
• RefChem:149359
• CHEBI:206918

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.61%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	98.25%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.95%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.37%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.35%	97.25%
CHEMBL218	P21554	Cannabinoid CB1 receptor	95.08%	96.61%
CHEMBL2581	P07339	Cathepsin D	92.49%	98.95%
CHEMBL226	P30542	Adenosine A1 receptor	91.68%	95.93%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.61%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.26%	100.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	86.92%	100.00%
CHEMBL2996	Q05655	Protein kinase C delta	86.21%	97.79%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.01%	95.56%
CHEMBL5028	O14672	ADAM10	83.88%	97.50%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.73%	95.50%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.54%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.22%	86.33%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.81%	96.95%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.46%	96.90%
CHEMBL340	P08684	Cytochrome P450 3A4	81.88%	91.19%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.88%	93.56%
CHEMBL1871	P10275	Androgen Receptor	80.06%	96.43%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139589675
• LOTUS: LTS0094837
• wikiData: Q105029336