(1R,4aS,8aR)-5,5,8a-trimethyl-4-oxo-1-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-4a,6,7,8-tetrahydro-1H-naphthalene-2-carbaldehyde

Details

• Internal ID: b0d7297a-1cbd-440c-be50-01cbf456d9f6
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones
• IUPAC Name: (1R,4aS,8aR)-5,5,8a-trimethyl-4-oxo-1-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-4a,6,7,8-tetrahydro-1H-naphthalene-2-carbaldehyde
• SMILES (Canonical): CC1(CCCC2(C1C(=O)C=C(C2C=CC3=CCOC3=O)C=O)C)C
• SMILES (Isomeric): C[C@]12CCCC([C@@H]1C(=O)C=C([C@@H]2/C=C/C3=CCOC3=O)C=O)(C)C
• InChI: InChI=1S/C20H24O4/c1-19(2)8-4-9-20(3)15(6-5-13-7-10-24-18(13)23)14(12-21)11-16(22)17(19)20/h5-7,11-12,15,17H,4,8-10H2,1-3H3/b6-5+/t15-,17-,20+/m0/s1
• InChI Key: RFLFJWXIHDVQJA-AJCWELBYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₄O₄
• Molecular Weight: 328.40 g/mol
• Exact Mass: 328.16745924 g/mol
• Topological Polar Surface Area (TPSA): 60.40 Ų
• XlogP: 3.40

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	97.85%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.14%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.39%	95.56%
CHEMBL2581	P07339	Cathepsin D	92.63%	98.95%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	86.78%	93.40%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.51%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.90%	99.23%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.87%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.60%	97.09%

Plants that contains it

• Acacia linarioides
• Anadenanthera colubrina
• Aquilegia viridiflora
• Astragalus kabadianus
• Brombya platynema
• Cerbera odollam
• Cichorium endivia
• Clinopodium gracile
• Coelogyne prolifera
• Daphne arisanensis
• Denhamia disperma
• Guadua angustifolia
• Hedychium coronarium
• Jaborosa leucotricha
• Kiggelaria africana
• Lippia abyssinica
• Lupinus luteus
• Morinda morindoides
• Perymenium jelskii
• Phenax angustifolius
• Potentilla candicans
• Prunus mahaleb
• Rhamnus cathartica
• Rhamnus formosana
• Senecio ruwenzoriensis
• Senna didymobotrya
• Spiraea formosana
• Strychnos elaeocarpa
• Strychnos wallichiana
• Tinadendron noumeanum
• Trichilia havanensis
• Tripterospermum lanceolatum
• Vachellia leucophloea
• Veronica liwanensis
• Viburnum betulifolium

Cross-Links

• PubChem: 52949806
• NPASS: NPC168248
• ChEMBL: CHEMBL1288123
• LOTUS: LTS0025131
• wikiData: Q105235457