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Haterumaimide H

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 426bf0d3-9d70-47f2-b624-0b1daed679f1
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones
IUPAC Name (3R)-3-[(1S)-2-[(1S,4aS,7S,8aR)-7-chloro-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]-1-hydroxyethyl]pyrrolidine-2,5-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C20H28ClNO4/c1-10-5-15(24)17-19(2,3)8-11(21)9-20(17,4)13(10)7-14(23)12-6-16(25)22-18(12)26/h5,11-14,17,23H,6-9H2,1-4H3,(H,22,25,26)/t11-,12+,13-,14-,17-,20+/m0/s1
InChI Key QHHLSHYRRUPUFX-KHVISUPTSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C20H28ClNO4
Molecular Weight 381.90 g/mol
Exact Mass 381.1706861 g/mol
Topological Polar Surface Area (TPSA) 83.50 Ų
XlogP 2.30

Synonyms

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(3R)-3-((1S)-2-((1S,4aS,7S,8aR)-7-chloro-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl)-1-hydroxyethyl)pyrrolidine-2,5-dione
(3R)-3-[(1S)-2-[(1S,4aS,7S,8aR)-7-chloro-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]-1-hydroxyethyl]pyrrolidine-2,5-dione
RefChem:145329
368421-36-7
CHEMBL465666

2D Structure

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2D Structure of Haterumaimide H

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.93% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.68% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.59% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.73% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.48% 94.45%
CHEMBL2581 P07339 Cathepsin D 91.83% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.23% 97.09%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 85.34% 86.92%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.07% 95.56%
CHEMBL222 P23975 Norepinephrine transporter 84.19% 96.06%
CHEMBL4208 P20618 Proteasome component C5 83.92% 90.00%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 83.71% 86.00%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 82.70% 89.34%
CHEMBL4588 P22894 Matrix metalloproteinase 8 81.42% 94.66%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.89% 100.00%
CHEMBL5103 Q969S8 Histone deacetylase 10 80.59% 90.08%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
There are no matching plants.

Cross-Links

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PubChem 10091265
LOTUS LTS0097566
wikiData Q105220921