[(1S,4R,5R,6R,7S,8R,11R,13S,17S,18S,19R)-4,5,17-trihydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl] (2S)-2-methylbutanoate

Details

• Internal ID: 23833431-fa2d-4a4d-bed4-34d1bc1e9dcd
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Quassinoids
• IUPAC Name: [(1S,4R,5R,6R,7S,8R,11R,13S,17S,18S,19R)-4,5,17-trihydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl] (2S)-2-methylbutanoate
• SMILES (Canonical): CCC(C)C(=O)OC1C2C(C(C3(C4C2(CO3)C(CC5C4(C(C(=O)C=C5C)O)C)OC1=O)O)O)C
• SMILES (Isomeric): CC[C@H](C)C(=O)O[C@@H]1[C@H]2[C@H]([C@H]([C@]3([C@H]4[C@@]2(CO3)[C@@H](C[C@@H]5[C@@]4([C@@H](C(=O)C=C5C)O)C)OC1=O)O)O)C
• InChI: InChI=1S/C25H34O9/c1-6-10(2)20(29)34-17-16-12(4)18(27)25(31)22-23(5)13(11(3)7-14(26)19(23)28)8-15(33-21(17)30)24(16,22)9-32-25/h7,10,12-13,15-19,22,27-28,31H,6,8-9H2,1-5H3/t10-,12+,13-,15+,16+,17+,18+,19+,22+,23+,24-,25-/m0/s1
• InChI Key: GCIFFNDSOLTCAI-QUMNOOMNSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₃₄O₉
• Molecular Weight: 478.50 g/mol
• Exact Mass: 478.22028266 g/mol
• Topological Polar Surface Area (TPSA): 140.00 Ų
• XlogP: 1.10

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.60%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.57%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.82%	91.11%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	94.70%	96.47%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.76%	94.45%
CHEMBL2581	P07339	Cathepsin D	93.41%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	90.61%	90.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.93%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.88%	95.56%
CHEMBL2996	Q05655	Protein kinase C delta	88.64%	97.79%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	87.99%	96.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.63%	97.09%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	87.59%	97.21%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	87.55%	98.75%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.68%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.86%	99.23%
CHEMBL2413	P32246	C-C chemokine receptor type 1	84.48%	89.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.12%	100.00%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	82.41%	95.71%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	81.59%	82.69%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	80.47%	96.77%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.23%	95.89%

Plants that contains it

• Ailanthus excelsus

Cross-Links

• PubChem: 162919186
• LOTUS: LTS0132177
• wikiData: Q105006295