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

Details

• Internal ID: 5bd253b4-9348-4f15-8ec4-2c27e7fe3168
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones
• IUPAC Name: methyl (4aR,5R,6S,7S,8R,8aR)-7,8-dihydroxy-5,6,8a-trimethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate
• SMILES (Canonical): CC1C(C(C2(C(C1(C)CCC3=CC(=O)OC3)CCC=C2C(=O)OC)C)O)O
• SMILES (Isomeric): C[C@@H]1[C@@H]([C@@H]([C@@]2([C@@H]([C@@]1(C)CCC3=CC(=O)OC3)CCC=C2C(=O)OC)C)O)O
• InChI: InChI=1S/C21H30O6/c1-12-17(23)18(24)21(3)14(19(25)26-4)6-5-7-15(21)20(12,2)9-8-13-10-16(22)27-11-13/h6,10,12,15,17-18,23-24H,5,7-9,11H2,1-4H3/t12-,15-,17+,18+,20+,21+/m1/s1
• InChI Key: WHHJYCIHDIOTJN-QTMFJGDTSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₃₀O₆
• Molecular Weight: 378.50 g/mol
• Exact Mass: 378.20423867 g/mol
• Topological Polar Surface Area (TPSA): 93.10 Ų
• XlogP: 2.40

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	99.42%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.52%	96.09%
CHEMBL4072	P07858	Cathepsin B	95.97%	93.67%
CHEMBL2581	P07339	Cathepsin D	93.51%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.22%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.77%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.55%	86.33%
CHEMBL226	P30542	Adenosine A1 receptor	84.00%	95.93%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	83.16%	91.07%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.04%	100.00%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	82.02%	95.71%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.25%	85.14%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.11%	97.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.71%	89.00%

Plants that contains it

• Pulicaria wightiana

Cross-Links

• PubChem: 11485754
• LOTUS: LTS0098621
• wikiData: Q105305316