9,11-Dihydroxy-8-methyl-3-methylidene-5,14-dioxatricyclo[10.2.1.02,6]pentadeca-7,12(15)-diene-4,13-dione

Details

• Internal ID: 32032fbb-174c-4d17-9e2b-a3c0ffbee1b7
• Taxonomy: Organoheterocyclic compounds > Lactones > Gamma butyrolactones
• IUPAC Name: 9,11-dihydroxy-8-methyl-3-methylidene-5,14-dioxatricyclo[10.2.1.02,6]pentadeca-7,12(15)-diene-4,13-dione
• SMILES (Canonical): CC1=CC2C(C3C=C(C(CC1O)O)C(=O)O3)C(=C)C(=O)O2
• SMILES (Isomeric): CC1=CC2C(C3C=C(C(CC1O)O)C(=O)O3)C(=C)C(=O)O2
• InChI: InChI=1S/C15H16O6/c1-6-3-11-13(7(2)14(18)20-11)12-4-8(15(19)21-12)10(17)5-9(6)16/h3-4,9-13,16-17H,2,5H2,1H3
• InChI Key: GAIBNVSLQBBBBK-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₆O₆
• Molecular Weight: 292.28 g/mol
• Exact Mass: 292.09468823 g/mol
• Topological Polar Surface Area (TPSA): 93.10 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
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.94%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.47%	99.23%
CHEMBL4040	P28482	MAP kinase ERK2	84.16%	83.82%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.42%	89.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.15%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.01%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.38%	86.33%

Plants that contains it

• Mikania periplocifolia

Cross-Links

• PubChem: 163025065
• LOTUS: LTS0236032
• wikiData: Q105005405