Bhimamycin E

Details

• Internal ID: fb220dd2-a648-47bb-9734-fbda6581ca11
• Taxonomy: Benzenoids > Naphthalenes > Naphthoquinones
• IUPAC Name: 3-acetyl-5-hydroxy-2-(hydroxymethyl)naphthalene-1,4-dione
• SMILES (Canonical): CC(=O)C1=C(C(=O)C2=C(C1=O)C(=CC=C2)O)CO
• SMILES (Isomeric): CC(=O)C1=C(C(=O)C2=C(C1=O)C(=CC=C2)O)CO
• InChI: InChI=1S/C13H10O5/c1-6(15)10-8(5-14)12(17)7-3-2-4-9(16)11(7)13(10)18/h2-4,14,16H,5H2,1H3
• InChI Key: PLSLMDVCBUASJN-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₀O₅
• Molecular Weight: 246.21 g/mol
• Exact Mass: 246.05282342 g/mol
• Topological Polar Surface Area (TPSA): 91.70 Ų
• XlogP: 1.20

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	98.90%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.61%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.24%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.45%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.03%	99.23%
CHEMBL3401	O75469	Pregnane X receptor	86.19%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.10%	89.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	82.49%	82.69%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10377240
• LOTUS: LTS0033887
• wikiData: Q105211191