4-(Hydroxymethyl)-8,12-dimethyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,8-pentaene-10,11-dione

Details

• Internal ID: 7df20468-c775-4703-a9ae-280873e0300d
• Taxonomy: Benzenoids > Naphthalenes > Naphthoquinones
• IUPAC Name: 4-(hydroxymethyl)-8,12-dimethyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,8-pentaene-10,11-dione
• SMILES (Canonical): CC1=C2C3=C(C=C1)C(=COC3=C(C(=O)C2=O)C)CO
• SMILES (Isomeric): CC1=C2C3=C(C=C1)C(=COC3=C(C(=O)C2=O)C)CO
• InChI: InChI=1S/C15H12O4/c1-7-3-4-10-9(5-16)6-19-15-8(2)13(17)14(18)11(7)12(10)15/h3-4,6,16H,5H2,1-2H3
• InChI Key: CJSUDQPWCCJANP-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₂O₄
• Molecular Weight: 256.25 g/mol
• Exact Mass: 256.07355886 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 0.70

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	94.23%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.32%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	89.28%	94.73%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	86.31%	96.67%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.30%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.45%	96.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.11%	94.00%

Plants that contains it

• Ulmus davidiana

Cross-Links

• PubChem: 10355035
• LOTUS: LTS0238569
• wikiData: Q104961646