(3S,3aS,4aR,8aS,9aR)-3-hydroxy-3,8a-dimethyl-5-methylidene-4,4a,9,9a-tetrahydro-3aH-benzo[f][1]benzofuran-2,6-dione

Details

• Internal ID: b41ae990-c24f-4efa-a4b7-c61cb19d5372
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Eudesmanolides, secoeudesmanolides, and derivatives
• IUPAC Name: (3S,3aS,4aR,8aS,9aR)-3-hydroxy-3,8a-dimethyl-5-methylidene-4,4a,9,9a-tetrahydro-3aH-benzo[f][1]benzofuran-2,6-dione
• SMILES (Canonical): CC12CC3C(CC1C(=C)C(=O)C=C2)C(C(=O)O3)(C)O
• SMILES (Isomeric): C[C@@]12C[C@@H]3[C@H](C[C@H]1C(=C)C(=O)C=C2)[C@](C(=O)O3)(C)O
• InChI: InChI=1S/C15H18O4/c1-8-9-6-10-12(19-13(17)15(10,3)18)7-14(9,2)5-4-11(8)16/h4-5,9-10,12,18H,1,6-7H2,2-3H3/t9-,10-,12+,14+,15-/m0/s1
• InChI Key: CYMAWWCMMZZOTB-JPXUEEETSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₈O₄
• Molecular Weight: 262.30 g/mol
• Exact Mass: 262.12050905 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 1.60

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
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.14%	85.14%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.05%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.51%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.34%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.04%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.39%	100.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.87%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.02%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.87%	89.00%

Plants that contains it

• Encelia asperifolia

Cross-Links

• PubChem: 162974836
• LOTUS: LTS0248436
• wikiData: Q104972406