(4aR,5S,8aR,9aS)-9a-hydroxy-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydrobenzo[f][1]benzofuran-2,4-dione

Details

• Internal ID: 3044c683-92f8-4f5d-bb13-785a0591bd4c
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
• IUPAC Name: (4aR,5S,8aR,9aS)-9a-hydroxy-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydrobenzo[f][1]benzofuran-2,4-dione
• SMILES (Canonical): CC1CCCC2C1(C(=O)C3=C(C(=O)OC3(C2)O)C)C
• SMILES (Isomeric): C[C@H]1CCC[C@H]2[C@@]1(C(=O)C3=C(C(=O)O[C@]3(C2)O)C)C
• InChI: InChI=1S/C15H20O4/c1-8-5-4-6-10-7-15(18)11(9(2)13(17)19-15)12(16)14(8,10)3/h8,10,18H,4-7H2,1-3H3/t8-,10+,14+,15-/m0/s1
• InChI Key: KGJMYIPMYVREOZ-DSLLTWJKSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₄
• Molecular Weight: 264.32 g/mol
• Exact Mass: 264.13615911 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 2.30

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
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.24%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.98%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.55%	97.09%
CHEMBL2581	P07339	Cathepsin D	89.80%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.46%	99.23%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.38%	96.09%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.75%	97.14%
CHEMBL1951	P21397	Monoamine oxidase A	81.65%	91.49%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.28%	92.94%
CHEMBL1902	P62942	FK506-binding protein 1A	80.94%	97.05%

Plants that contains it

• Ligularia fischeri

Cross-Links

• PubChem: 101033351
• LOTUS: LTS0071334
• wikiData: Q105140807