(1E,4S,5E,8S,11aR,14S,14aR,17S,17aR)-3,3a,6,6a,9,10,15,16-Octahydro-6,14-dihydroxy-3-(1H-indol-3-ylmethyl)-4,5,10,12-tetramethyl-1H-cyclotridec(d)isoindole-1,13,17(2H,14H)-trione

Details

• Internal ID: a3425f40-46ad-4f5f-b918-ffcd5caf4ca4
• Taxonomy: Organoheterocyclic compounds > Isoindoles and derivatives > Isoindolines > Isoindolones
• IUPAC Name: (1R,5S,7E,9S,11E,13R,14S,17R,18S)-5,14-dihydroxy-18-(1H-indol-3-ylmethyl)-7,9,15,16-tetramethyl-19-azatricyclo[11.7.0.01,17]icosa-7,11,15-triene-2,6,20-trione
• InChI: InChI=1S/C32H38N2O5/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/h5-7,9-11,14,16-17,23,25-26,28,30,33,35,38H,8,12-13,15H2,1-4H3,(H,34,39)/b10-7+,18-14+/t17-,23-,25-,26-,28-,30+,32+/m0/s1
• InChI Key: FPNAKNFLJIQADW-CNYNBRRPSA-N
• Popularity: 8 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₃₈N₂O₅
• Molecular Weight: 530.70 g/mol
• Exact Mass: 530.27807232 g/mol
• Topological Polar Surface Area (TPSA): 119.00 Ų
• XlogP: 2.90

Synonyms

• CHEBI:68731
• Cheatoglobosin E
• SCHEMBL33710
• CHEMBL505481
• FPNAKNFLJIQADW-CNYNBRRPSA-
• DTXSID001098862
• Q27137150
• (1E,4S,5E,8S,11aR,14S,14aR,17S,17aR)-3,3a,6,6a,9,10,15,16-Octahydro-6,14-dihydroxy-3-(1H-indol-3-ylmethyl)-4,5,10,12-tetramethyl-1H-cyclotridec[d]isoindole-1,13,17(2H,14H)-trione
• (1R,5S,7E,9S,11E,13R,14S,17R,18S)-5,14-dihydroxy-18-(1H-indol-3-ylmethyl)-7,9,15,16-tetramethyl-19-azatricyclo[11.7.0.01,17]icosa-7,11,15-triene-2,6,20-trione
• (3S,3aR,6S,6aR,7E,10S,11E,14S,17aR)-6,14-dihydroxy-3-(1H-indol-3-ylmethyl)-4,5,10,12-tetramethyl-3,3a,6,6a,9,10,15,16-octahydro-1H-cyclotrideca[d]isoindole-1,13,17(2H,14H)-trione
• InChI=1/C32H38N2O5/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/h5-7,9-11,14,16-17,23,25-26,28,30,33,35,38H,8,12-13,15H2,1-4H3,(H,34,39)/b10-7+,18-14+/t17-,23-,25-,26-,28-,30+,

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	99.24%	91.11%
CHEMBL2581	P07339	Cathepsin D	97.54%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	97.31%	95.56%
CHEMBL1937	Q92769	Histone deacetylase 2	95.86%	94.75%
CHEMBL3192	Q9BY41	Histone deacetylase 8	95.73%	93.99%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.00%	96.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.72%	94.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	92.60%	92.62%
CHEMBL3310	Q96DB2	Histone deacetylase 11	92.40%	88.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.09%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.49%	89.00%
CHEMBL2095226	P05556	Integrin alpha-5/beta-1	89.53%	96.39%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	88.73%	97.64%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.42%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.71%	97.25%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.98%	85.14%
CHEMBL213	P08588	Beta-1 adrenergic receptor	85.74%	95.56%
CHEMBL5805	Q9NR97	Toll-like receptor 8	85.52%	96.25%
CHEMBL3155	P34969	Serotonin 7 (5-HT7) receptor	84.84%	90.71%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	83.74%	93.03%
CHEMBL2535	P11166	Glucose transporter	82.98%	98.75%
CHEMBL217	P14416	Dopamine D2 receptor	81.91%	95.62%
CHEMBL2959	Q08881	Tyrosine-protein kinase ITK/TSK	81.20%	95.00%
CHEMBL4530	P00488	Coagulation factor XIII	80.82%	96.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 23259929
• LOTUS: LTS0205997
• wikiData: Q27137150