4-[2-[6-hydroxy-5,5-bis(hydroxymethyl)-8a-methyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one

Details

• Internal ID: 1bb7cfaa-3a68-4054-8ab2-b2f1be002b6d
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones
• IUPAC Name: 4-[2-[6-hydroxy-5,5-bis(hydroxymethyl)-8a-methyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one
• SMILES (Canonical): CC12CCC(C(C1CCC(=C)C2CCC3=CCOC3=O)(CO)CO)O
• SMILES (Isomeric): CC12CCC(C(C1CCC(=C)C2CCC3=CCOC3=O)(CO)CO)O
• InChI: InChI=1S/C20H30O5/c1-13-3-6-16-19(2,9-7-17(23)20(16,11-21)12-22)15(13)5-4-14-8-10-25-18(14)24/h8,15-17,21-23H,1,3-7,9-12H2,2H3
• InChI Key: RQPNDCVTRUVOKO-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₀O₅
• Molecular Weight: 350.40 g/mol
• Exact Mass: 350.20932405 g/mol
• Topological Polar Surface Area (TPSA): 87.00 Ų
• XlogP: 2.20

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	97.13%	91.11%
CHEMBL2581	P07339	Cathepsin D	94.08%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.01%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.26%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.31%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.84%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.27%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.54%	86.33%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	83.44%	82.69%

Plants that contains it

• Andrographis paniculata

Cross-Links

• PubChem: 162880769
• LOTUS: LTS0189791
• wikiData: Q105243504