13-Hydroperoxy-3-methyl-8,12-dimethylidene-6,18-dioxatricyclo[14.2.1.05,9]nonadeca-3,16(19)-diene-7,17-dione

Details

• Internal ID: d9821b46-2a41-499b-8097-1c6aceaeb584
• Taxonomy: Organoheterocyclic compounds > Lactones > Gamma butyrolactones
• IUPAC Name: 13-hydroperoxy-3-methyl-8,12-dimethylidene-6,18-dioxatricyclo[14.2.1.05,9]nonadeca-3,16(19)-diene-7,17-dione
• SMILES (Canonical): CC1=CC2C(CCC(=C)C(CCC3=CC(C1)OC3=O)OO)C(=C)C(=O)O2
• SMILES (Isomeric): CC1=CC2C(CCC(=C)C(CCC3=CC(C1)OC3=O)OO)C(=C)C(=O)O2
• InChI: InChI=1S/C20H24O6/c1-11-8-15-10-14(20(22)24-15)5-7-17(26-23)12(2)4-6-16-13(3)19(21)25-18(16)9-11/h9-10,15-18,23H,2-8H2,1H3
• InChI Key: VTUGHLCKKNSTAF-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₄O₆
• Molecular Weight: 360.40 g/mol
• Exact Mass: 360.15728848 g/mol
• Topological Polar Surface Area (TPSA): 82.10 Ų
• XlogP: 2.10

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
CHEMBL2581	P07339	Cathepsin D	93.92%	98.95%
CHEMBL4040	P28482	MAP kinase ERK2	93.89%	83.82%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.55%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.28%	91.11%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.40%	99.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.93%	97.09%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	82.95%	93.03%

Plants that contains it

• Isodon sculponeatus

Cross-Links

• PubChem: 74376699
• LOTUS: LTS0053137
• wikiData: Q105293012