deacetylcytochalasin C

Details

• Internal ID: 5c2735df-1b11-4a65-b767-75924fbaf7d0
• Taxonomy: Alkaloids and derivatives > Cytochalasans
• IUPAC Name: (1R,2R,3E,5R,7S,9E,11R,12S,15R,16S)-16-benzyl-2,5,12-trihydroxy-5,7,13,14-tetramethyl-17-azatricyclo[9.7.0.01,15]octadeca-3,9,13-triene-6,18-dione
• SMILES (Canonical): CC1CC=CC2C(C(=C(C3C2(C(C=CC(C1=O)(C)O)O)C(=O)NC3CC4=CC=CC=C4)C)C)O
• SMILES (Isomeric): C[C@H]1C/C=C/[C@H]2[C@@H](C(=C([C@@H]3[C@@]2([C@@H](/C=C/[C@@](C1=O)(C)O)O)C(=O)N[C@H]3CC4=CC=CC=C4)C)C)O
• InChI: InChI=1S/C28H35NO5/c1-16-9-8-12-20-24(31)18(3)17(2)23-21(15-19-10-6-5-7-11-19)29-26(33)28(20,23)22(30)13-14-27(4,34)25(16)32/h5-8,10-14,16,20-24,30-31,34H,9,15H2,1-4H3,(H,29,33)/b12-8+,14-13+/t16-,20-,21-,22+,23-,24+,27+,28+/m0/s1
• InChI Key: AOIKFORBJLUJGZ-NIOUNHJPSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₃₅NO₅
• Molecular Weight: 465.60 g/mol
• Exact Mass: 465.25152322 g/mol
• Topological Polar Surface Area (TPSA): 107.00 Ų
• XlogP: 1.60

Synonyms

• CHEMBL519782

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	98.73%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.40%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.12%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.87%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.77%	85.14%
CHEMBL221	P23219	Cyclooxygenase-1	89.75%	90.17%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	88.15%	95.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.69%	94.45%
CHEMBL5805	Q9NR97	Toll-like receptor 8	83.79%	96.25%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	83.76%	97.64%
CHEMBL3492	P49721	Proteasome Macropain subunit	83.24%	90.24%
CHEMBL4523377	Q86WV6	Stimulator of interferon genes protein	82.18%	95.48%
CHEMBL4208	P20618	Proteasome component C5	82.15%	90.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.97%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.82%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.54%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 21668730
• LOTUS: LTS0078496
• wikiData: Q104915694