2-Isoprenylemodin

Details

• Internal ID: 21593f97-e1fc-4710-ab8d-1b0f4cb94b0c
• Taxonomy: Benzenoids > Anthracenes > Anthraquinones > Hydroxyanthraquinones
• IUPAC Name: 1,3,8-trihydroxy-6-methyl-2-(3-methylbut-2-enyl)anthracene-9,10-dione
• SMILES (Canonical): CC1=CC2=C(C(=C1)O)C(=O)C3=C(C(=C(C=C3C2=O)O)CC=C(C)C)O
• SMILES (Isomeric): CC1=CC2=C(C(=C1)O)C(=O)C3=C(C(=C(C=C3C2=O)O)CC=C(C)C)O
• InChI: InChI=1S/C20H18O5/c1-9(2)4-5-11-14(21)8-13-17(19(11)24)20(25)16-12(18(13)23)6-10(3)7-15(16)22/h4,6-8,21-22,24H,5H2,1-3H3
• InChI Key: WQTDARJAYXTHNU-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₁₈O₅
• Molecular Weight: 338.40 g/mol
• Exact Mass: 338.11542367 g/mol
• Topological Polar Surface Area (TPSA): 94.80 Ų
• XlogP: 4.60

Synonyms

• 82345-58-2
• 2-isopentenylemodine
• CHEBI:1177
• SCHEMBL4740670
• DTXSID30331935
• LMPK13040010
• Q27105418

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
CHEMBL1951	P21397	Monoamine oxidase A	98.21%	91.49%
CHEMBL2581	P07339	Cathepsin D	97.55%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.41%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	94.19%	94.73%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	92.20%	89.34%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.85%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.76%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.68%	99.23%
CHEMBL4208	P20618	Proteasome component C5	85.70%	90.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.32%	85.14%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	83.17%	97.21%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.57%	96.90%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.28%	90.71%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	80.86%	99.15%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.59%	96.00%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	80.54%	91.71%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	80.31%	95.17%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	80.12%	95.64%

Plants that contains it

• Populus balsamifera
• Psorospermum febrifugum
• Psorospermum glaberrimum
• Psorospermum tenuifolium
• Salix purpurea
• Salix sericea

Cross-Links

• PubChem: 442750
• LOTUS: LTS0054392
• wikiData: Q104972728