(1R,2S,9S,11S,12S,15S)-11-hydroxy-2,6,9,15-tetramethyl-13-oxatetracyclo[10.2.1.02,10.05,9]pentadeca-4,6-diene-3,8,14-trione

Details

• Internal ID: 79089152-20de-456c-9b4a-cec9643f8710
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Quassinoids
• IUPAC Name: (1R,2S,9S,11S,12S,15S)-11-hydroxy-2,6,9,15-tetramethyl-13-oxatetracyclo[10.2.1.02,10.05,9]pentadeca-4,6-diene-3,8,14-trione
• InChI: InChI=1S/C18H20O5/c1-7-5-10(19)17(3)9(7)6-11(20)18(4)12-8(2)14(23-16(12)22)13(21)15(17)18/h5-6,8,12-15,21H,1-4H3/t8-,12-,13+,14-,15?,17-,18+/m0/s1
• InChI Key: CHTGFNQFMFSMRT-FSZDDRRCSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₀O₅
• Molecular Weight: 316.30 g/mol
• Exact Mass: 316.13107373 g/mol
• Topological Polar Surface Area (TPSA): 80.70 Ų
• XlogP: 0.40

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
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.22%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.70%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.53%	95.56%
CHEMBL2581	P07339	Cathepsin D	87.21%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.33%	99.23%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	85.47%	86.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.51%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.73%	89.00%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	81.50%	94.80%
CHEMBL3401	O75469	Pregnane X receptor	80.76%	94.73%

Plants that contains it

• Eurycoma longifolia

Cross-Links

• PubChem: 133562589
• LOTUS: LTS0203228
• wikiData: Q104401177