CID 3084088

Details

• Internal ID: 00b6f0e8-9bc7-48e5-8e5a-c2be9f1f6ee6
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
• IUPAC Name: (8,10-diacetyloxy-4,8-dimethyl-7,13-dioxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-11-en-12-yl)methyl acetate
• SMILES (Canonical): CC(=O)OCC1=C2C(CC(C(=O)CCC3(C(C2OC1=O)O3)C)(C)OC(=O)C)OC(=O)C
• SMILES (Isomeric): CC(=O)OCC1=C2C(CC(C(=O)CCC3(C(C2OC1=O)O3)C)(C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C21H26O10/c1-10(22)27-9-13-16-14(28-11(2)23)8-21(5,30-12(3)24)15(25)6-7-20(4)18(31-20)17(16)29-19(13)26/h14,17-18H,6-9H2,1-5H3
• InChI Key: JNLNEIIZZQABDP-UHFFFAOYSA-N
• Popularity: 6 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₆O₁₀
• Molecular Weight: 438.40 g/mol
• Exact Mass: 438.15259702 g/mol
• Topological Polar Surface Area (TPSA): 135.00 Ų
• XlogP: -0.50

Synonyms

• 11091-27-3
• (8,10-Diacetyloxy-4,8-dimethyl-7,13-dioxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-11-en-12-yl)methyl acetate
• Oxireno(9,10)cyclodeca(1,2-b)furan-4,9(1aH,5H)-dione, 5,7-bis(acetyloxy)-8-((acetyloxy)methyl)-2,3,6,7,10a,10b-hexahydro-1a,5-dimethyl-, (1aR-(1aR*,5R*,7S*,10aS*,10bR*))-

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	96.79%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.28%	97.25%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.00%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.94%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.06%	86.33%
CHEMBL299	P17252	Protein kinase C alpha	89.02%	98.03%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.92%	99.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.43%	97.09%
CHEMBL2581	P07339	Cathepsin D	85.08%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.77%	94.00%
CHEMBL2996	Q05655	Protein kinase C delta	84.36%	97.79%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	83.72%	82.69%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.31%	92.62%
CHEMBL340	P08684	Cytochrome P450 3A4	81.73%	91.19%

Plants that contains it

• Chrysolaena cognata
• Eirmocephala megaphylla
• Lepidaploa chalybaea
• Lepidaploa tortuosa
• Pseudelephantopus spicatus
• Quechualia fulta
• Stramentopappus pooleae

Cross-Links

• PubChem: 3084088
• LOTUS: LTS0080586
• wikiData: Q105131994