[(1S,2S,3aR,5S,6E,9S,10R,13R,13aR)-3a,10,13-triacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-1-propanoyloxy-2,3,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-9-yl] pyridine-3-carboxylate

Details

• Internal ID: 10e83673-5c72-476e-b451-73c488bd14ca
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Jatrophane and cyclojatrophane diterpenoids
• IUPAC Name: [(1S,2S,3aR,5S,6E,9S,10R,13R,13aR)-3a,10,13-triacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-1-propanoyloxy-2,3,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-9-yl] pyridine-3-carboxylate
• SMILES (Canonical): CCC(=O)OC1C(CC2(C1C(C(=C)CC(C(C(C=CC(C2=O)C)(C)C)OC(=O)C3=CN=CC=C3)OC(=O)C)OC(=O)C)OC(=O)C)C
• SMILES (Isomeric): CCC(=O)O[C@H]1[C@H](C[C@]2([C@H]1[C@H](C(=C)C[C@H]([C@H](C(/C=C/[C@@H](C2=O)C)(C)C)OC(=O)C3=CN=CC=C3)OC(=O)C)OC(=O)C)OC(=O)C)C
• InChI: InChI=1S/C35H45NO11/c1-10-27(40)45-30-21(4)17-35(47-24(7)39)28(30)29(44-23(6)38)20(3)16-26(43-22(5)37)32(34(8,9)14-13-19(2)31(35)41)46-33(42)25-12-11-15-36-18-25/h11-15,18-19,21,26,28-30,32H,3,10,16-17H2,1-2,4-9H3/b14-13+/t19-,21-,26+,28-,29-,30-,32+,35+/m0/s1
• InChI Key: SEQQDLBVWPUKIY-QDGCVAFSSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₄₅NO₁₁
• Molecular Weight: 655.70 g/mol
• Exact Mass: 655.29926125 g/mol
• Topological Polar Surface Area (TPSA): 161.00 Ų
• XlogP: 4.60

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
CHEMBL1951	P21397	Monoamine oxidase A	99.23%	91.49%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.85%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.14%	86.33%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	95.24%	89.34%
CHEMBL2581	P07339	Cathepsin D	95.15%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	93.99%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.87%	91.11%
CHEMBL2996	Q05655	Protein kinase C delta	92.63%	97.79%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	90.77%	91.24%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.53%	85.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.18%	99.23%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.52%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.40%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.29%	95.89%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.13%	97.25%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	83.21%	94.80%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.85%	100.00%
CHEMBL1902	P62942	FK506-binding protein 1A	81.37%	97.05%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	81.33%	96.67%
CHEMBL2535	P11166	Glucose transporter	81.27%	98.75%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.23%	97.09%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	80.92%	81.11%
CHEMBL202	P00374	Dihydrofolate reductase	80.35%	89.92%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	80.23%	93.10%

Plants that contains it

• Euphorbia characias
• Ziziphus nummularia

Cross-Links

• PubChem: 163048890
• LOTUS: LTS0178266
• wikiData: Q105146130