[(1S,3aR,5S,6R,7S,7aR)-1-[(1S)-1-acetyloxyethyl]-6-[(2R)-2-methylbutanoyl]oxy-4-methylidene-7-[(2S)-2-methyloxiran-2-yl]-2-oxo-3,3a,5,6,7,7a-hexahydro-1H-inden-5-yl] (E,4S)-4-acetyloxy-3-methylpent-2-enoate

Details

• Internal ID: 071349c6-52c3-4e17-b255-d2419aa2ec5d
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: [(1S,3aR,5S,6R,7S,7aR)-1-[(1S)-1-acetyloxyethyl]-6-[(2R)-2-methylbutanoyl]oxy-4-methylidene-7-[(2S)-2-methyloxiran-2-yl]-2-oxo-3,3a,5,6,7,7a-hexahydro-1H-inden-5-yl] (E,4S)-4-acetyloxy-3-methylpent-2-enoate
• SMILES (Canonical): CCC(C)C(=O)OC1C(C2C(CC(=O)C2C(C)OC(=O)C)C(=C)C1OC(=O)C=C(C)C(C)OC(=O)C)C3(CO3)C
• SMILES (Isomeric): CC[C@@H](C)C(=O)O[C@@H]1[C@H]([C@H]2[C@@H](CC(=O)[C@@H]2[C@H](C)OC(=O)C)C(=C)[C@@H]1OC(=O)/C=C(\C)/[C@H](C)OC(=O)C)[C@]3(CO3)C
• InChI: InChI=1S/C30H42O10/c1-10-14(2)29(35)40-28-26(30(9)13-36-30)25-21(12-22(33)24(25)18(6)38-20(8)32)16(4)27(28)39-23(34)11-15(3)17(5)37-19(7)31/h11,14,17-18,21,24-28H,4,10,12-13H2,1-3,5-9H3/b15-11+/t14-,17+,18+,21+,24+,25+,26+,27+,28-,30-/m1/s1
• InChI Key: ILFZQXKYSBPJNP-PCDXAQNTSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₂O₁₀
• Molecular Weight: 562.60 g/mol
• Exact Mass: 562.27779753 g/mol
• Topological Polar Surface Area (TPSA): 135.00 Ų
• XlogP: 3.00

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
CHEMBL2581	P07339	Cathepsin D	98.26%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.91%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.29%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.03%	91.11%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	93.19%	89.34%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.56%	97.25%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	92.05%	97.21%
CHEMBL2413	P32246	C-C chemokine receptor type 1	91.19%	89.50%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	90.56%	96.77%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	88.87%	96.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.37%	89.00%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	86.37%	95.71%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.71%	97.09%
CHEMBL340	P08684	Cytochrome P450 3A4	84.82%	91.19%
CHEMBL3922	P50579	Methionine aminopeptidase 2	84.48%	97.28%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.71%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.38%	99.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.96%	95.89%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.92%	93.56%
CHEMBL2996	Q05655	Protein kinase C delta	81.56%	97.79%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	80.84%	82.50%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.80%	96.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.40%	92.62%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	80.23%	96.47%

Plants that contains it

• Ligularia narynensis

Cross-Links

• PubChem: 162902498
• LOTUS: LTS0083795
• wikiData: Q105115173