Isochaetoglobosin J

Details

• Internal ID: d80b2606-5c1b-4b11-b906-9f5539617b60
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Indoles > 3-alkylindoles
• IUPAC Name: (1S,9S,13S,16S,17R,18S)-18-(1H-indol-3-ylmethyl)-7,9,15,16-tetramethyl-19-azatricyclo[11.7.0.01,17]icosa-7,11,14-triene-2,5,6,20-tetrone
• SMILES (Canonical): CC1CC=CC2C=C(C(C3C2(C(=O)CCC(=O)C(=O)C(=C1)C)C(=O)NC3CC4=CNC5=CC=CC=C54)C)C
• SMILES (Isomeric): C[C@H]1CC=C[C@H]2C=C([C@H]([C@@H]3[C@@]2(C(=O)CCC(=O)C(=O)C(=C1)C)C(=O)N[C@H]3CC4=CNC5=CC=CC=C54)C)C
• InChI: InChI=1S/C32H36N2O4/c1-18-8-7-9-23-15-19(2)21(4)29-26(16-22-17-33-25-11-6-5-10-24(22)25)34-31(38)32(23,29)28(36)13-12-27(35)30(37)20(3)14-18/h5-7,9-11,14-15,17-18,21,23,26,29,33H,8,12-13,16H2,1-4H3,(H,34,38)/t18-,21+,23-,26-,29-,32+/m0/s1
• InChI Key: DWPNLDBISFNQGI-NJHZBBGFSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₃₆N₂O₄
• Molecular Weight: 512.60 g/mol
• Exact Mass: 512.26750763 g/mol
• Topological Polar Surface Area (TPSA): 96.10 Ų
• XlogP: 4.30

Synonyms

There are no found synonyms.

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
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	98.58%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.04%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.64%	98.95%
CHEMBL3192	Q9BY41	Histone deacetylase 8	96.18%	93.99%
CHEMBL1937	Q92769	Histone deacetylase 2	95.47%	94.75%
CHEMBL3310	Q96DB2	Histone deacetylase 11	93.18%	88.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	92.67%	99.23%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.57%	85.14%
CHEMBL255	P29275	Adenosine A2b receptor	92.30%	98.59%
CHEMBL1914	P06276	Butyrylcholinesterase	89.93%	95.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.89%	94.00%
CHEMBL2095226	P05556	Integrin alpha-5/beta-1	89.15%	96.39%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	88.61%	97.64%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.38%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.16%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.58%	96.09%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	85.56%	92.62%
CHEMBL5103	Q969S8	Histone deacetylase 10	85.55%	90.08%
CHEMBL2996	Q05655	Protein kinase C delta	83.89%	97.79%
CHEMBL5805	Q9NR97	Toll-like receptor 8	81.25%	96.25%
CHEMBL3155	P34969	Serotonin 7 (5-HT7) receptor	80.77%	90.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139588495
• LOTUS: LTS0093991
• wikiData: Q104990681