[(1S,1'S,3'R,5R,6S,7S,9S)-7-hydroxy-3'-(hydroxymethyl)-4',4'-dimethyl-10-methylidene-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,2'-cyclohexane]-1'-yl] acetate

Details

• Internal ID: 73ed6452-e96f-4b8a-8e46-0006a4921a1d
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones
• IUPAC Name: [(1S,1'S,3'R,5R,6S,7S,9S)-7-hydroxy-3'-(hydroxymethyl)-4',4'-dimethyl-10-methylidene-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,2'-cyclohexane]-1'-yl] acetate
• SMILES (Canonical): CC(=O)OC1CCC(C(C12COC(=O)C34C2C(CC(C3)C(=C)C4=O)O)CO)(C)C
• SMILES (Isomeric): CC(=O)O[C@H]1CCC([C@H]([C@@]12COC(=O)[C@]34[C@H]2[C@H](C[C@H](C3)C(=C)C4=O)O)CO)(C)C
• InChI: InChI=1S/C22H30O7/c1-11-13-7-14(25)17-21(8-13,18(11)26)19(27)28-10-22(17)15(9-23)20(3,4)6-5-16(22)29-12(2)24/h13-17,23,25H,1,5-10H2,2-4H3/t13-,14+,15-,16+,17-,21+,22+/m1/s1
• InChI Key: PFPNLISKAPWUFU-MVVUPFSZSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₀O₇
• Molecular Weight: 406.50 g/mol
• Exact Mass: 406.19915329 g/mol
• Topological Polar Surface Area (TPSA): 110.00 Ų
• XlogP: 1.60

Synonyms

• 675603-39-1
• AKOS040734541
• FS-7662

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.92%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.19%	94.45%
CHEMBL4040	P28482	MAP kinase ERK2	96.19%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.78%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.31%	97.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.15%	85.14%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.29%	100.00%
CHEMBL2581	P07339	Cathepsin D	89.34%	98.95%
CHEMBL340	P08684	Cytochrome P450 3A4	86.03%	91.19%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	85.46%	82.69%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	85.36%	91.07%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.52%	97.14%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.50%	95.50%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.85%	92.62%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.33%	95.89%
CHEMBL2413	P32246	C-C chemokine receptor type 1	83.26%	89.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.17%	89.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.36%	97.25%
CHEMBL3922	P50579	Methionine aminopeptidase 2	82.08%	97.28%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.50%	94.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.64%	95.56%
CHEMBL5255	O00206	Toll-like receptor 4	80.41%	92.50%

Plants that contains it

• Achillea fragrantissima
• Isodon excisoides
• Isodon longitubus
• Isodon rubescens

Cross-Links

• PubChem: 13919289
• LOTUS: LTS0214626
• wikiData: Q105179086