(8-Hydroxy-5-methyl-1-methylidene-2-oxo-3a,4,5,5a,6,7,8,8a,9,9a-decahydroazuleno[6,5-b]furan-9-yl) acetate

Details

• Internal ID: 110cfbf1-59b4-444a-9c05-a8f081ea5c0e
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones
• IUPAC Name: (8-hydroxy-5-methyl-1-methylidene-2-oxo-3a,4,5,5a,6,7,8,8a,9,9a-decahydroazuleno[6,5-b]furan-9-yl) acetate
• SMILES (Canonical): CC1CC2C(C(C3C1CCC3O)OC(=O)C)C(=C)C(=O)O2
• SMILES (Isomeric): CC1CC2C(C(C3C1CCC3O)OC(=O)C)C(=C)C(=O)O2
• InChI: InChI=1S/C16H22O5/c1-7-6-12-13(8(2)16(19)21-12)15(20-9(3)17)14-10(7)4-5-11(14)18/h7,10-15,18H,2,4-6H2,1,3H3
• InChI Key: PQVLWVOSCRPJHS-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₂O₅
• Molecular Weight: 294.34 g/mol
• Exact Mass: 294.14672380 g/mol
• Topological Polar Surface Area (TPSA): 72.80 Ų
• XlogP: 1.90

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	93.87%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.58%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.46%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.90%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.61%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.26%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.40%	99.23%
CHEMBL340	P08684	Cytochrome P450 3A4	83.87%	91.19%
CHEMBL2581	P07339	Cathepsin D	83.78%	98.95%
CHEMBL2996	Q05655	Protein kinase C delta	82.26%	97.79%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.05%	97.25%

Plants that contains it

• Rhanteriopsis bombycina

Cross-Links

• PubChem: 162882087
• LOTUS: LTS0131445
• wikiData: Q105213486