Pondaplin

Details

• Internal ID: 843a5894-e7b3-4bd8-8068-3c19a40b6c9d
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Ethers > Alkyl aryl ethers
• IUPAC Name: (4Z,9Z)-5-methyl-2,7-dioxabicyclo[9.2.2]pentadeca-1(13),4,9,11,14-pentaen-8-one
• SMILES (Canonical): CC1=CCOC2=CC=C(C=C2)C=CC(=O)OC1
• SMILES (Isomeric): C/C/1=C/COC2=CC=C(C=C2)/C=C\C(=O)OC1
• InChI: InChI=1S/C14H14O3/c1-11-8-9-16-13-5-2-12(3-6-13)4-7-14(15)17-10-11/h2-8H,9-10H2,1H3/b7-4-,11-8-
• InChI Key: WPMGVJJSBNXOQS-XGBXBTFKSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₄O₃
• Molecular Weight: 230.26 g/mol
• Exact Mass: 230.094294304 g/mol
• Topological Polar Surface Area (TPSA): 35.50 Ų
• XlogP: 2.40

Synonyms

• (4Z,9Z)-5-METHYL-2,7-DIOXABICYCLO[9.2.2]PENTADECA-1(13),4,9,11,14-PENTAEN-8-ONE
• (4Z,9Z)-5-methyl-2,7-dioxabicyclo(9.2.2)pentadeca-1(13),4,9,11,14-pentaen-8-one
• RefChem:175231
• CHEBI:174182

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	92.85%	95.56%
CHEMBL2581	P07339	Cathepsin D	91.92%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	84.02%	94.73%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	83.89%	94.80%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	83.44%	86.00%

Plants that contains it

• Annona glabra

Cross-Links

• PubChem: 100930994
• LOTUS: LTS0042878
• wikiData: Q76809244