[(1Z,3S,3aR,5S,6R,7S,7aR)-1-ethylidene-3,6-bis[[(2S)-2-methylbutanoyl]oxy]-4-methylidene-7-[(2S)-2-methyloxiran-2-yl]-2-oxo-3,3a,5,6,7,7a-hexahydroinden-5-yl] (E)-3-methylpent-2-enoate

Details

• Internal ID: 4cf72c62-0b80-46d0-86f1-1b8c2587e44b
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: [(1Z,3S,3aR,5S,6R,7S,7aR)-1-ethylidene-3,6-bis[[(2S)-2-methylbutanoyl]oxy]-4-methylidene-7-[(2S)-2-methyloxiran-2-yl]-2-oxo-3,3a,5,6,7,7a-hexahydroinden-5-yl] (E)-3-methylpent-2-enoate
• SMILES (Canonical): CCC(C)C(=O)OC1C(C2C(C(C(=O)C2=CC)OC(=O)C(C)CC)C(=C)C1OC(=O)C=C(C)CC)C3(CO3)C
• SMILES (Isomeric): CC[C@H](C)C(=O)O[C@@H]1[C@H]([C@H]\2[C@@H]([C@@H](C(=O)/C2=C\C)OC(=O)[C@@H](C)CC)C(=C)[C@@H]1OC(=O)/C=C(\C)/CC)[C@]3(CO3)C
• InChI: InChI=1S/C31H44O8/c1-10-16(5)14-21(32)37-26-19(8)22-23(20(13-4)25(33)27(22)38-29(34)17(6)11-2)24(31(9)15-36-31)28(26)39-30(35)18(7)12-3/h13-14,17-18,22-24,26-28H,8,10-12,15H2,1-7,9H3/b16-14+,20-13-/t17-,18-,22-,23+,24-,26-,27-,28+,31+/m0/s1
• InChI Key: WAQPPOMZPIGXAQ-SZJORUNGSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₄₄O₈
• Molecular Weight: 544.70 g/mol
• Exact Mass: 544.30361836 g/mol
• Topological Polar Surface Area (TPSA): 109.00 Ų
• XlogP: 5.40

Synonyms

There are no found synonyms.

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
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.96%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.36%	91.11%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	94.62%	89.34%
CHEMBL2581	P07339	Cathepsin D	93.91%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.79%	96.09%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	93.13%	96.47%
CHEMBL2413	P32246	C-C chemokine receptor type 1	90.81%	89.50%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	89.78%	95.71%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.17%	97.25%
CHEMBL218	P21554	Cannabinoid CB1 receptor	86.47%	96.61%
CHEMBL3922	P50579	Methionine aminopeptidase 2	86.20%	97.28%
CHEMBL1937	Q92769	Histone deacetylase 2	85.96%	94.75%
CHEMBL221	P23219	Cyclooxygenase-1	85.92%	90.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.26%	89.00%
CHEMBL340	P08684	Cytochrome P450 3A4	84.54%	91.19%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	83.90%	98.75%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.01%	97.09%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	82.49%	95.71%
CHEMBL5255	O00206	Toll-like receptor 4	81.23%	92.50%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.91%	94.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.54%	95.56%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.33%	92.62%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	80.09%	97.47%

Plants that contains it

• Pittocaulon filare

Cross-Links

• PubChem: 90683361
• LOTUS: LTS0246476
• wikiData: Q105300419