[(1S,1'R,3'S,5S,6S,7R,9S,11R)-3',7,11-triacetyloxy-6',6'-dimethyl-10-methylidene-2-oxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,2'-cyclohexane]-1'-yl]methyl acetate

Details

• Internal ID: cd43d660-50cb-4637-9274-099ad2a2843f
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones
• IUPAC Name: [(1S,1'R,3'S,5S,6S,7R,9S,11R)-3',7,11-triacetyloxy-6',6'-dimethyl-10-methylidene-2-oxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,2'-cyclohexane]-1'-yl]methyl acetate
• SMILES (Canonical): CC(=O)OCC1C(CCC(C12COC(=O)C34C2C(CC(C3)C(=C)C4OC(=O)C)OC(=O)C)OC(=O)C)(C)C
• SMILES (Isomeric): CC(=O)OC[C@H]1[C@]2(COC(=O)[C@]34[C@H]2[C@@H](C[C@H](C3)C(=C)[C@H]4OC(=O)C)OC(=O)C)[C@H](CCC1(C)C)OC(=O)C
• InChI: InChI=1S/C28H38O10/c1-14-19-10-20(36-16(3)30)23-27(11-19,24(14)38-18(5)32)25(33)35-13-28(23)21(12-34-15(2)29)26(6,7)9-8-22(28)37-17(4)31/h19-24H,1,8-13H2,2-7H3/t19-,20-,21-,22+,23-,24-,27+,28-/m1/s1
• InChI Key: JWCMFGSMZWWYAM-LUVSPTOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₃₈O₁₀
• Molecular Weight: 534.60 g/mol
• Exact Mass: 534.24649740 g/mol
• Topological Polar Surface Area (TPSA): 132.00 Ų
• XlogP: 2.30

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.87%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.59%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.53%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.06%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.72%	94.45%
CHEMBL4040	P28482	MAP kinase ERK2	92.99%	83.82%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	92.13%	82.69%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.28%	100.00%
CHEMBL1871	P10275	Androgen Receptor	87.58%	96.43%
CHEMBL3922	P50579	Methionine aminopeptidase 2	87.40%	97.28%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.38%	99.23%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.99%	85.14%
CHEMBL2581	P07339	Cathepsin D	86.90%	98.95%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	86.86%	91.07%
CHEMBL2413	P32246	C-C chemokine receptor type 1	86.78%	89.50%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	86.21%	97.14%
CHEMBL221	P23219	Cyclooxygenase-1	85.69%	90.17%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	85.40%	98.75%
CHEMBL1937	Q92769	Histone deacetylase 2	85.17%	94.75%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.32%	95.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.96%	95.89%
CHEMBL340	P08684	Cytochrome P450 3A4	83.73%	91.19%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	83.60%	93.04%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.87%	92.62%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.73%	89.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	81.91%	96.77%
CHEMBL5255	O00206	Toll-like receptor 4	81.48%	92.50%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	80.81%	94.80%

Plants that contains it

• Isodon rubescens

Cross-Links

• PubChem: 101249035
• LOTUS: LTS0194747
• wikiData: Q105136080