3,15-Dimethyl-5,14-dioxatetracyclo[6.6.1.02,6.012,15]pentadeca-2(6),3-diene-7,13-dione

Details

• Internal ID: a8e5982d-dff8-4b70-9985-617c69215e84
• Taxonomy: Organoheterocyclic compounds > Naphthofurans
• IUPAC Name: 3,15-dimethyl-5,14-dioxatetracyclo[6.6.1.02,6.012,15]pentadeca-2(6),3-diene-7,13-dione
• SMILES (Canonical): CC1=COC2=C1C3C4(C(C2=O)CCCC4C(=O)O3)C
• SMILES (Isomeric): CC1=COC2=C1C3C4(C(C2=O)CCCC4C(=O)O3)C
• InChI: InChI=1S/C15H16O4/c1-7-6-18-12-10(7)13-15(2)8(11(12)16)4-3-5-9(15)14(17)19-13/h6,8-9,13H,3-5H2,1-2H3
• InChI Key: DKIQWJSYQVPEGA-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₆O₄
• Molecular Weight: 260.28 g/mol
• Exact Mass: 260.10485899 g/mol
• Topological Polar Surface Area (TPSA): 56.50 Ų
• XlogP: 2.30

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
CHEMBL3137262	O60341	LSD1/CoREST complex	95.08%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.69%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.52%	91.11%
CHEMBL241	Q14432	Phosphodiesterase 3A	85.82%	92.94%
CHEMBL5255	O00206	Toll-like receptor 4	84.38%	92.50%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	83.70%	96.21%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.57%	95.89%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	82.39%	93.04%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	81.45%	96.38%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	80.62%	86.00%

Plants that contains it

• Ligularia atroviolacea

Cross-Links

• PubChem: 162923925
• LOTUS: LTS0212512
• wikiData: Q104983309