5,6,17-Trihydroxy-6,14,18-trimethyl-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-ene-9,16-dione

Details

• Internal ID: 8c5d5690-2855-49ff-aa7c-2739ef05df6b
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Quassinoids
• IUPAC Name: 5,6,17-trihydroxy-6,14,18-trimethyl-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-ene-9,16-dione
• InChI: InChI=1S/C20H26O7/c1-8-4-10(21)16(23)18(2)9(8)5-12-20-7-26-14(15(18)20)17(24)19(3,25)11(20)6-13(22)27-12/h4,9,11-12,14-17,23-25H,5-7H2,1-3H3
• InChI Key: GCPUJPYJZNWCOQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₆O₇
• Molecular Weight: 378.40 g/mol
• Exact Mass: 378.16785316 g/mol
• Topological Polar Surface Area (TPSA): 113.00 Ų
• XlogP: -0.80

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.48%	91.11%
CHEMBL2581	P07339	Cathepsin D	94.69%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.71%	95.56%
CHEMBL221	P23219	Cyclooxygenase-1	88.72%	90.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.99%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.13%	99.23%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.69%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.25%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.99%	86.33%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.48%	97.25%
CHEMBL2996	Q05655	Protein kinase C delta	83.72%	97.79%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	83.12%	85.11%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	80.90%	93.40%

Plants that contains it

• Ailanthus altissima

Cross-Links

• PubChem: 163035669
• LOTUS: LTS0096171
• wikiData: Q105006404