Semicochliodinol B

Details

• Internal ID: db19c484-5ccc-4402-a0e7-a07d60c9eda2
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Indoles
• IUPAC Name: 2,5-dihydroxy-3-(1H-indol-3-yl)-6-[6-(3-methylbut-2-enyl)-1H-indol-3-yl]cyclohexa-2,5-diene-1,4-dione
• SMILES (Canonical): CC(=CCC1=CC2=C(C=C1)C(=CN2)C3=C(C(=O)C(=C(C3=O)O)C4=CNC5=CC=CC=C54)O)C
• SMILES (Isomeric): CC(=CCC1=CC2=C(C=C1)C(=CN2)C3=C(C(=O)C(=C(C3=O)O)C4=CNC5=CC=CC=C54)O)C
• InChI: InChI=1S/C27H22N2O4/c1-14(2)7-8-15-9-10-17-19(13-29-21(17)11-15)23-26(32)24(30)22(25(31)27(23)33)18-12-28-20-6-4-3-5-16(18)20/h3-7,9-13,28-30,33H,8H2,1-2H3
• InChI Key: JWHQWQQROAZMII-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₂₂N₂O₄
• Molecular Weight: 438.50 g/mol
• Exact Mass: 438.15795719 g/mol
• Topological Polar Surface Area (TPSA): 106.00 Ų
• XlogP: 5.20

Synonyms

• CHEBI:66462
• 2,5-dihydroxy-3-(1h-indol-3-yl)-6-[6-(3-methylbut-2-enyl)-1h-indol-3-yl]-1,4-benzoquinone
• 2,5-dihydroxy-3-(1H-indol-3-yl)-6-[6-(3-methylbut-2-enyl)-1H-indol-3-yl]cyclohexa-2,5-diene-1,4-dione
• Q27135056
• 2,5-dihydroxy-3-(1H-indol-3-yl)-6-[6-(3-methylbut-2-en-1-yl)-1H-indol-3-yl]cyclohexa-2,5-diene-1,4-dione

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	99.26%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.84%	91.11%
CHEMBL2581	P07339	Cathepsin D	98.83%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.47%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.75%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	89.19%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.17%	89.00%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	88.47%	91.71%
CHEMBL2535	P11166	Glucose transporter	86.48%	98.75%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.73%	96.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.08%	96.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.07%	94.00%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	81.69%	92.67%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.64%	86.33%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	80.46%	83.10%
CHEMBL255	P29275	Adenosine A2b receptor	80.13%	98.59%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 474303
• LOTUS: LTS0051836
• wikiData: Q27135056