methyl (1R,2R,4aR,5S,6R,8aS)-1,2-dihydroxy-5,6,8a-trimethyl-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,4a,6,7,8-hexahydro-2H-naphthalene-1-carboxylate

Details

• Internal ID: 8cb5eeef-549a-43cf-b854-4e7570632d1d
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones
• IUPAC Name: methyl (1R,2R,4aR,5S,6R,8aS)-1,2-dihydroxy-5,6,8a-trimethyl-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,4a,6,7,8-hexahydro-2H-naphthalene-1-carboxylate
• SMILES (Canonical): CC1CCC2(C(C1(C)CCC3=CCOC3=O)CCC(C2(C(=O)OC)O)O)C
• SMILES (Isomeric): C[C@@H]1CC[C@]2([C@@H]([C@@]1(C)CCC3=CCOC3=O)CC[C@H]([C@]2(C(=O)OC)O)O)C
• InChI: InChI=1S/C21H32O6/c1-13-7-11-20(3)15(5-6-16(22)21(20,25)18(24)26-4)19(13,2)10-8-14-9-12-27-17(14)23/h9,13,15-16,22,25H,5-8,10-12H2,1-4H3/t13-,15-,16-,19+,20+,21-/m1/s1
• InChI Key: WFESWMHXCOYDMS-IXHIWKOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₃₂O₆
• Molecular Weight: 380.50 g/mol
• Exact Mass: 380.21988874 g/mol
• Topological Polar Surface Area (TPSA): 93.10 Ų
• XlogP: 3.60

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.48%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.77%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.82%	96.09%
CHEMBL2581	P07339	Cathepsin D	93.55%	98.95%
CHEMBL4040	P28482	MAP kinase ERK2	92.30%	83.82%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.45%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.34%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.47%	95.56%
CHEMBL5028	O14672	ADAM10	86.70%	97.50%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.32%	97.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	83.64%	82.69%
CHEMBL218	P21554	Cannabinoid CB1 receptor	83.33%	96.61%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.59%	96.95%
CHEMBL2996	Q05655	Protein kinase C delta	81.65%	97.79%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.27%	95.89%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.40%	92.62%

Plants that contains it

• Tinospora crispa

Cross-Links

• PubChem: 163189453
• LOTUS: LTS0181902
• wikiData: Q105303805