Cytochalasin B3

Details

• Internal ID: b186588a-8394-43ef-8478-d8713ad3807e
• Taxonomy: Organoheterocyclic compounds > Isoindoles and derivatives > Isoindolines > Isoindolones
• IUPAC Name: (1S,4E,10R,12E,14S,15S,18S,19S)-19-benzyl-15-hydroxy-10,16,17-trimethyl-2-oxa-20-azatricyclo[12.7.0.01,18]henicosa-4,12,16-triene-3,6,21-trione
• SMILES (Canonical): CC1CCCC(=O)C=CC(=O)OC23C(C=CC1)C(C(=C(C2C(NC3=O)CC4=CC=CC=C4)C)C)O
• SMILES (Isomeric): C[C@@H]1CCCC(=O)/C=C/C(=O)O[C@]23[C@@H](/C=C/C1)[C@@H](C(=C([C@H]2[C@@H](NC3=O)CC4=CC=CC=C4)C)C)O
• InChI: InChI=1S/C29H35NO5/c1-18-9-7-13-22(31)15-16-25(32)35-29-23(14-8-10-18)27(33)20(3)19(2)26(29)24(30-28(29)34)17-21-11-5-4-6-12-21/h4-6,8,11-12,14-16,18,23-24,26-27,33H,7,9-10,13,17H2,1-3H3,(H,30,34)/b14-8+,16-15+/t18-,23+,24+,26+,27-,29-/m1/s1
• InChI Key: ARZLNCVUULQBQG-HBEZZINHSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₃₅NO₅
• Molecular Weight: 477.60 g/mol
• Exact Mass: 477.25152322 g/mol
• Topological Polar Surface Area (TPSA): 92.70 Ų
• XlogP: 3.40

Synonyms

• CHEMBL3403482

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	99.15%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.46%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	97.59%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.82%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.68%	97.09%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	91.48%	97.64%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	89.83%	95.50%
CHEMBL5805	Q9NR97	Toll-like receptor 8	86.61%	96.25%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.38%	95.89%
CHEMBL4208	P20618	Proteasome component C5	85.14%	90.00%
CHEMBL3192	Q9BY41	Histone deacetylase 8	83.95%	93.99%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.14%	94.45%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.81%	94.00%
CHEMBL4523377	Q86WV6	Stimulator of interferon genes protein	82.78%	95.48%
CHEMBL3492	P49721	Proteasome Macropain subunit	81.60%	90.24%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.30%	99.23%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.12%	90.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 118729815
• LOTUS: LTS0055761
• wikiData: Q104917673