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(1R,3Z,6S,7Z,9R,11E,13R,14S,16S,17R)-6,14-dihydroxy-18-(1H-indol-3-ylmethyl)-7,9,16-trimethyl-15-methylidene-19-azatricyclo[11.7.0.01,17]icosa-3,7,11-triene-2,5,20-trione

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 42fe56c4-ad84-4b3d-894a-5125b923d1f9
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Indoles > 3-alkylindoles
IUPAC Name (1R,3Z,6S,7Z,9R,11E,13R,14S,16S,17R)-6,14-dihydroxy-18-(1H-indol-3-ylmethyl)-7,9,16-trimethyl-15-methylidene-19-azatricyclo[11.7.0.01,17]icosa-3,7,11-triene-2,5,20-trione
SMILES (Canonical) CC1CC=CC2C(C(=C)C(C3C2(C(=O)C=CC(=O)C(C(=C1)C)O)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)/C=C\C(=O)[C@H](/C(=C1)/C)O)C(=O)NC3CC4=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/h5-7,9-14,16-17,19,23,25,28-30,33,37-38H,4,8,15H2,1-3H3,(H,34,39)/b10-7+,13-12-,18-14-/t17-,19-,23+,25?,28+,29+,30-,32-/m1/s1
InChI Key FTBNYQWFSWKCKW-BBDVNUPYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H36N2O5
Molecular Weight 528.60 g/mol
Exact Mass 528.26242225 g/mol
Topological Polar Surface Area (TPSA) 119.00 Ų
XlogP 3.20

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1R,3Z,6S,7Z,9R,11E,13R,14S,16S,17R)-6,14-dihydroxy-18-(1H-indol-3-ylmethyl)-7,9,16-trimethyl-15-methylidene-19-azatricyclo[11.7.0.01,17]icosa-3,7,11-triene-2,5,20-trione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
No predicted properties yet!

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
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 99.08% 91.11%
CHEMBL2581 P07339 Cathepsin D 97.77% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 97.36% 95.56%
CHEMBL1937 Q92769 Histone deacetylase 2 94.86% 94.75%
CHEMBL3310 Q96DB2 Histone deacetylase 11 94.22% 88.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.46% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.43% 89.00%
CHEMBL3192 Q9BY41 Histone deacetylase 8 92.05% 93.99%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.74% 94.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 90.54% 92.62%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.48% 99.23%
CHEMBL213 P08588 Beta-1 adrenergic receptor 89.28% 95.56%
CHEMBL5103 Q969S8 Histone deacetylase 10 87.31% 90.08%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 86.45% 97.64%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.09% 97.09%
CHEMBL255 P29275 Adenosine A2b receptor 85.32% 98.59%
CHEMBL4208 P20618 Proteasome component C5 83.78% 90.00%
CHEMBL2996 Q05655 Protein kinase C delta 83.24% 97.79%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 82.39% 96.39%
CHEMBL5805 Q9NR97 Toll-like receptor 8 82.16% 96.25%
CHEMBL4530 P00488 Coagulation factor XIII 82.13% 96.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.53% 100.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 80.10% 93.03%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 163187854
LOTUS LTS0196064
wikiData Q105000955