Clausine D

Details

• Internal ID: cc89151d-f7dd-4dbb-9b8f-cb341cee6dd9
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Carbazoles
• IUPAC Name: 1-hydroxy-4-(3-methylbut-2-enyl)-9H-carbazole-3-carbaldehyde
• SMILES (Canonical): CC(=CCC1=C2C3=CC=CC=C3NC2=C(C=C1C=O)O)C
• SMILES (Isomeric): CC(=CCC1=C2C3=CC=CC=C3NC2=C(C=C1C=O)O)C
• InChI: InChI=1S/C18H17NO2/c1-11(2)7-8-13-12(10-20)9-16(21)18-17(13)14-5-3-4-6-15(14)19-18/h3-7,9-10,19,21H,8H2,1-2H3
• InChI Key: PNBKXALRNLUCJB-UHFFFAOYSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₇NO₂
• Molecular Weight: 279.30 g/mol
• Exact Mass: 279.125928785 g/mol
• Topological Polar Surface Area (TPSA): 53.10 Ų
• XlogP: 4.40

Synonyms

• 142846-95-5
• Clausine-D
• 1-hydroxy-4-(3-methylbut-2-enyl)-9H-carbazole-3-carbaldehyde
• 1-HYDROXY-4-(3-METHYLBUT-2-EN-1-YL)-9H-CARBAZOLE-3-CARBALDEHYDE
• starbld0003107
• CHEMBL2036044
• DTXSID70162200
• AKOS032948883
• 9H-Carbazole-3-carboxaldehyde, 1-hydroxy-4-(3-methyl-2-butenyl)-

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.88%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.10%	94.45%
CHEMBL1951	P21397	Monoamine oxidase A	96.86%	91.49%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	96.55%	98.11%
CHEMBL2581	P07339	Cathepsin D	96.35%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.33%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	92.41%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.13%	96.09%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	87.19%	91.71%
CHEMBL255	P29275	Adenosine A2b receptor	86.43%	98.59%
CHEMBL1781	P11387	DNA topoisomerase I	85.94%	97.00%
CHEMBL4208	P20618	Proteasome component C5	85.82%	90.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.30%	89.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.91%	85.14%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	82.00%	83.10%
CHEMBL1937	Q92769	Histone deacetylase 2	80.93%	94.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.28%	86.33%

Plants that contains it

• Clausena excavata
• Clausena lansium

Cross-Links

• PubChem: 3035740
• NPASS: NPC293151
• ChEMBL: CHEMBL2036044
• LOTUS: LTS0077051
• wikiData: Q72461046