Fomitoside E

Details

• Internal ID: 9fad9aec-3915-4375-8696-fe58717c862e
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: [(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl] (E,2R)-2-[(3R,5R,10S,13R,14R,17R)-3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-6-methylhept-4-enoate
• SMILES (Canonical): CC(=O)OC1CCC2(C(C1(C)C)CCC3=C2CCC4(C3(CCC4C(CC=CC(C)(C)O)C(=O)OC5C(C(C(CO5)O)O)O)C)C)C
• SMILES (Isomeric): CC(=O)O[C@@H]1CC[C@]2([C@H](C1(C)C)CCC3=C2CC[C@]4([C@]3(CC[C@@H]4[C@@H](C/C=C/C(C)(C)O)C(=O)O[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)O)C)C)C
• InChI: InChI=1S/C37H58O9/c1-21(38)45-28-15-17-35(6)24-14-19-36(7)23(13-18-37(36,8)25(24)11-12-27(35)34(28,4)5)22(10-9-16-33(2,3)43)31(42)46-32-30(41)29(40)26(39)20-44-32/h9,16,22-23,26-30,32,39-41,43H,10-15,17-20H2,1-8H3/b16-9+/t22-,23-,26-,27+,28-,29+,30-,32+,35-,36-,37+/m1/s1
• InChI Key: SZJHDEBBAHZWAS-JYUDEBFNSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₇H₅₈O₉
• Molecular Weight: 646.80 g/mol
• Exact Mass: 646.40808342 g/mol
• Topological Polar Surface Area (TPSA): 143.00 Ų
• XlogP: 4.70

Synonyms

• CHEMBL447689
• CHEBI:65903
• 1-O-[(3alpha,23E)-3-acetoxy-25-hydroxy-21-oxolanosta-8,23-dien-21-yl]-beta-D-xylopyranose
• 25-hydroxy-3alpha-acetoxylanost-8,23-dien-21-oicacid 21-O-beta-D-xylopyranoside
• BDBM50292595
• Q27134396
• 25-hydroxy-3alpha-acetoxylanost-8-en-21-oicacid 21-O-beta-D-xylopyranoside
• [(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl] (E,2R)-2-[(3R,5R,10S,13R,14R,17R)-3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-6-methylhept-4-enoate

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	97.90%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.05%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.33%	98.95%
CHEMBL2179	P04062	Beta-glucocerebrosidase	88.49%	85.31%
CHEMBL3922	P50579	Methionine aminopeptidase 2	87.97%	97.28%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.62%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.83%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.52%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.06%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.94%	94.45%
CHEMBL5028	O14672	ADAM10	85.81%	97.50%
CHEMBL241	Q14432	Phosphodiesterase 3A	85.63%	92.94%
CHEMBL226	P30542	Adenosine A1 receptor	85.62%	95.93%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.19%	99.17%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	84.85%	91.07%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.72%	92.62%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.68%	95.50%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	84.03%	91.24%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.92%	95.89%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.50%	97.14%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.26%	100.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.25%	94.33%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	83.09%	95.17%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	82.89%	82.50%
CHEMBL340	P08684	Cytochrome P450 3A4	82.78%	91.19%
CHEMBL259	P32245	Melanocortin receptor 4	82.63%	95.38%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.18%	97.09%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	82.12%	96.77%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.02%	95.56%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.08%	95.89%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.66%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11158025
• LOTUS: LTS0200604
• wikiData: Q27134396