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Fomitopsin I

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID b236e4ce-9dad-4189-9134-a8d9479e16fc
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (2S,6R)-6-[(3R,5R,10S,13R,14S,17R)-3-[(3S)-4-carboxy-3-hydroxy-3-methylbutanoyl]oxy-4,4,10,13,14-pentamethyl-12-oxo-1,2,3,5,6,7,11,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptanoic acid
SMILES (Canonical) CC(CCC(=C)C(C)C(=O)O)C1CCC2(C1(C(=O)CC3=C2CCC4C3(CCC(C4(C)C)OC(=O)CC(C)(CC(=O)O)O)C)C)C
SMILES (Isomeric) C[C@H](CCC(=C)[C@H](C)C(=O)O)[C@H]1CC[C@@]2([C@@]1(C(=O)CC3=C2CC[C@@H]4[C@@]3(CC[C@H](C4(C)C)OC(=O)C[C@](C)(CC(=O)O)O)C)C)C
InChI InChI=1S/C37H56O8/c1-21(23(3)32(42)43)10-11-22(2)24-14-17-36(8)25-12-13-27-33(4,5)29(45-31(41)20-34(6,44)19-30(39)40)15-16-35(27,7)26(25)18-28(38)37(24,36)9/h22-24,27,29,44H,1,10-20H2,2-9H3,(H,39,40)(H,42,43)/t22-,23+,24-,27+,29-,34+,35-,36+,37+/m1/s1
InChI Key VCMYLLAGZPABJS-JNCQZVGLSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C37H56O8
Molecular Weight 628.80 g/mol
Exact Mass 628.39751874 g/mol
Topological Polar Surface Area (TPSA) 138.00 Ų
XlogP 6.50

Synonyms

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(2S,6R)-6-[(3R,5R,10S,13R,14S,17R)-3-[(3S)-4-carboxy-3-hydroxy-3-methylbutanoyl]oxy-4,4,10,13,14-pentamethyl-12-oxo-1,2,3,5,6,7,11,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptanoic acid
(2S,6R)-6-((3R,5R,10S,13R,14S,17R)-3-((3S)-4-carboxy-3-hydroxy-3-methylbutanoyl)oxy-4,4,10,13,14-pentamethyl-12-oxo-1,2,3,5,6,7,11,15,16,17-decahydrocyclopenta(a)phenanthren-17-yl)-2-methyl-3-methylideneheptanoic acid
RefChem:141158
CHEBI:227967

2D Structure

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2D Structure of Fomitopsin I

3D Structure

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ADMET Properties (via admetSAR 2)

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

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL253 P34972 Cannabinoid CB2 receptor 99.14% 97.25%
CHEMBL4040 P28482 MAP kinase ERK2 98.61% 83.82%
CHEMBL2581 P07339 Cathepsin D 98.19% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.65% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.66% 96.09%
CHEMBL220 P22303 Acetylcholinesterase 91.37% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.65% 95.56%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 87.73% 96.47%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.99% 97.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.54% 99.17%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.88% 99.23%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.58% 100.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.02% 93.00%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 83.94% 95.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.78% 94.45%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 83.19% 100.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.19% 97.14%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.51% 93.56%
CHEMBL340 P08684 Cytochrome P450 3A4 82.17% 91.19%
CHEMBL5028 O14672 ADAM10 81.90% 97.50%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.11% 92.62%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 80.35% 94.23%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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Cross-Links

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PubChem 146682473
LOTUS LTS0082457
wikiData Q105283816