[(1R,3S)-1-[(3aR,7S,8aS)-7-methyl-3-methylidene-2-oxo-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-6-yl]-3-hydroxybutyl] acetate

Details

• Internal ID: 6b1c1eb7-efac-4846-a1bc-86698bc764e5
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Xanthanolides
• IUPAC Name: [(1R,3S)-1-[(3aR,7S,8aS)-7-methyl-3-methylidene-2-oxo-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-6-yl]-3-hydroxybutyl] acetate
• SMILES (Canonical): CC1CC2C(CC=C1C(CC(C)O)OC(=O)C)C(=C)C(=O)O2
• SMILES (Isomeric): C[C@H]1C[C@H]2[C@H](CC=C1[C@@H](C[C@H](C)O)OC(=O)C)C(=C)C(=O)O2
• InChI: InChI=1S/C17H24O5/c1-9-7-15-14(11(3)17(20)22-15)6-5-13(9)16(8-10(2)18)21-12(4)19/h5,9-10,14-16,18H,3,6-8H2,1-2,4H3/t9-,10-,14+,15-,16+/m0/s1
• InChI Key: JKIKMDJRHDXNEW-WQIYYFHDSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₄O₅
• Molecular Weight: 308.40 g/mol
• Exact Mass: 308.16237386 g/mol
• Topological Polar Surface Area (TPSA): 72.80 Ų
• XlogP: 1.80

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.23%	97.25%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.13%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.59%	91.11%
CHEMBL2581	P07339	Cathepsin D	94.67%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.80%	96.09%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	90.75%	97.21%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.38%	94.45%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.82%	93.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.37%	97.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.39%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.34%	95.56%

Plants that contains it

• Xanthium strumarium

Cross-Links

• PubChem: 163019712
• LOTUS: LTS0070246
• wikiData: Q105130244