methyl (2S)-2-[(3R,3aR,4R,5R,6S,7aS)-3-[(1S)-1-acetyloxyethyl]-6-[(2R)-2-methylbutanoyl]oxy-7-methylidene-5-[(E)-3-methylpent-2-enoyl]oxy-2-oxo-3,3a,4,5,6,7a-hexahydro-1H-inden-4-yl]oxirane-2-carboxylate

Details

• Internal ID: 9eab10c8-a375-420d-aa47-a0876f6b5542
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: methyl (2S)-2-[(3R,3aR,4R,5R,6S,7aS)-3-[(1S)-1-acetyloxyethyl]-6-[(2R)-2-methylbutanoyl]oxy-7-methylidene-5-[(E)-3-methylpent-2-enoyl]oxy-2-oxo-3,3a,4,5,6,7a-hexahydro-1H-inden-4-yl]oxirane-2-carboxylate
• SMILES (Canonical): CCC(C)C(=O)OC1C(C(C2C(C1=C)CC(=O)C2C(C)OC(=O)C)C3(CO3)C(=O)OC)OC(=O)C=C(C)CC
• SMILES (Isomeric): CC[C@@H](C)C(=O)O[C@@H]1[C@@H]([C@@H]([C@H]2[C@@H](C1=C)CC(=O)[C@H]2[C@H](C)OC(=O)C)[C@]3(CO3)C(=O)OC)OC(=O)/C=C(\C)/CC
• InChI: InChI=1S/C29H40O10/c1-9-14(3)11-21(32)38-26-24(29(13-36-29)28(34)35-8)23-19(12-20(31)22(23)17(6)37-18(7)30)16(5)25(26)39-27(33)15(4)10-2/h11,15,17,19,22-26H,5,9-10,12-13H2,1-4,6-8H3/b14-11+/t15-,17+,19-,22-,23+,24-,25+,26-,29-/m1/s1
• InChI Key: YTHVZZMZWKVZHI-ABJHBVQXSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₄₀O₁₀
• Molecular Weight: 548.60 g/mol
• Exact Mass: 548.26214747 g/mol
• Topological Polar Surface Area (TPSA): 135.00 Ų
• XlogP: 3.20

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.70%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.19%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.51%	96.09%
CHEMBL2581	P07339	Cathepsin D	97.46%	98.95%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	96.03%	89.34%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.23%	85.14%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	91.58%	95.71%
CHEMBL2413	P32246	C-C chemokine receptor type 1	90.31%	89.50%
CHEMBL340	P08684	Cytochrome P450 3A4	89.61%	91.19%
CHEMBL4040	P28482	MAP kinase ERK2	88.16%	83.82%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	87.83%	92.88%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	87.44%	96.47%
CHEMBL1937	Q92769	Histone deacetylase 2	87.35%	94.75%
CHEMBL221	P23219	Cyclooxygenase-1	85.97%	90.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.27%	97.09%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	85.16%	96.77%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.06%	99.17%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.72%	92.62%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	84.70%	94.80%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	84.62%	95.71%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	84.56%	98.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.24%	95.56%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	84.15%	97.21%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.48%	94.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.88%	96.00%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	82.43%	97.47%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.92%	89.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.85%	93.56%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.84%	95.89%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.64%	97.25%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	80.39%	82.50%

Plants that contains it

• Caputia tomentosa

Cross-Links

• PubChem: 162979702
• LOTUS: LTS0078397
• wikiData: Q105361451