isochaetoglobosin D

Details

• Internal ID: c01971d4-4ab4-4646-9d42-f79a9ae2e2d6
• Taxonomy: Organoheterocyclic compounds > Isoindoles and derivatives > Isoindolines > Isoindolones
• IUPAC Name: (1R,7E,9S,11E,13R,14S,16S,17R,18S)-14-hydroxy-18-(1H-indol-3-ylmethyl)-7,9,16-trimethyl-15-methylidene-19-azatricyclo[11.7.0.01,17]icosa-7,11-diene-2,5,6,20-tetrone
• SMILES (Canonical): CC1CC=CC2C(C(=C)C(C3C2(C(=O)CCC(=O)C(=O)C(=C1)C)C(=O)NC3CC4=CNC5=CC=CC=C54)C)O
• SMILES (Isomeric): C[C@H]\1C/C=C/[C@H]2[C@@H](C(=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)O
• InChI: InChI=1S/C32H36N2O5/c1-17-8-7-10-23-30(38)20(4)19(3)28-25(15-21-16-33-24-11-6-5-9-22(21)24)34-31(39)32(23,28)27(36)13-12-26(35)29(37)18(2)14-17/h5-7,9-11,14,16-17,19,23,25,28,30,33,38H,4,8,12-13,15H2,1-3H3,(H,34,39)/b10-7+,18-14+/t17-,19+,23-,25-,28-,30+,32+/m0/s1
• InChI Key: PTPJKVDJLHYTML-XANHDBJGSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₃₆N₂O₅
• Molecular Weight: 528.60 g/mol
• Exact Mass: 528.26242225 g/mol
• Topological Polar Surface Area (TPSA): 116.00 Ų
• XlogP: 3.20

Synonyms

• CHEBI:68697
• Q27137118
• (1R,7E,9S,11E,13R,14S,16S,17R,18S)-14-hydroxy-18-(1H-indol-3-ylmethyl)-7,9,16-trimethyl-15-methylidene-19-azatricyclo[11.7.0.01,17]icosa-7,11-diene-2,5,6,20-tetrone
• (3S,3aR,4S,6S,6aR,7E,10S,11E,17aR)-6-hydroxy-3-(1H-indol-3-ylmethyl)-4,10,12-trimethyl-5-methylene-3,3a,4,5,6,6a,9,10,15,16-decahydro-1H-cyclotrideca[d]isoindole-1,13,14,17(2H)-tetrone

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	98.71%	91.11%
CHEMBL1937	Q92769	Histone deacetylase 2	98.53%	94.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	98.49%	95.56%
CHEMBL2581	P07339	Cathepsin D	97.57%	98.95%
CHEMBL3192	Q9BY41	Histone deacetylase 8	95.21%	93.99%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	94.03%	99.23%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.78%	94.00%
CHEMBL3310	Q96DB2	Histone deacetylase 11	91.53%	88.56%
CHEMBL2095226	P05556	Integrin alpha-5/beta-1	90.46%	96.39%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.44%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.45%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.76%	85.14%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	88.34%	92.62%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	86.58%	97.64%
CHEMBL5103	Q969S8	Histone deacetylase 10	86.15%	90.08%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	86.14%	93.03%
CHEMBL213	P08588	Beta-1 adrenergic receptor	84.64%	95.56%
CHEMBL255	P29275	Adenosine A2b receptor	82.68%	98.59%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.73%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.15%	100.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.02%	96.90%
CHEMBL2996	Q05655	Protein kinase C delta	80.84%	97.79%
CHEMBL4530	P00488	Coagulation factor XIII	80.59%	96.00%
CHEMBL5805	Q9NR97	Toll-like receptor 8	80.07%	96.25%

Plants that contains it

• Eschweilera coriacea
• Eucalyptus cladocalyx
• Peltodon longipes
• Salvadora persica

Cross-Links

• PubChem: 23259926
• NPASS: NPC118170
• LOTUS: LTS0008476
• wikiData: Q27137118