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Heteronemin Acetate

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 506658ce-5053-448f-8a4b-275d7cac8b4b
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids > Scalarane sesterterpenoids
IUPAC Name [(1S,4S,5aS,5bR,7aS,11aS,11bR,13R,13aS,13bR)-1,13-diacetyloxy-5b,8,8,11a,13a-pentamethyl-1,4,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[2,1-e][2]benzofuran-4-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C31H46O7/c1-17(32)36-21-14-24-30(7)13-10-22-28(4,5)11-9-12-29(22,6)23(30)15-25(37-18(2)33)31(24,8)26-20(21)16-35-27(26)38-19(3)34/h16,21-27H,9-15H2,1-8H3/t21-,22-,23+,24-,25+,26+,27-,29-,30+,31+/m0/s1
InChI Key HZGUZCQEPZRJOT-ONZUFQJTSA-N
Popularity 5 references in papers

Physical and Chemical Properties

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Molecular Formula C31H46O7
Molecular Weight 530.70 g/mol
Exact Mass 530.32435380 g/mol
Topological Polar Surface Area (TPSA) 88.10 Ų
XlogP 6.30

Synonyms

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((1S,4S,5aS,5bR,7aS,11aS,11bR,13R,13aS,13bR)-1,13-diacetyloxy-5b,8,8,11a,13a-pentamethyl-1,4,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro(2,1-e)(2)benzofuran-4-yl) acetate
[(1S,4S,5aS,5bR,7aS,11aS,11bR,13R,13aS,13bR)-1,13-diacetyloxy-5b,8,8,11a,13a-pentamethyl-1,4,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[2,1-e][2]benzofuran-4-yl] acetate
Heteronemin acetic acid
16-O-Acetylheteronemin
RefChem:145867
107748-93-6
CHEMBL503225

2D Structure

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2D Structure of Heteronemin Acetate

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 98.48% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.72% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.40% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.03% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.36% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.55% 95.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 85.72% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.42% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.19% 100.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 83.00% 82.69%
CHEMBL2581 P07339 Cathepsin D 82.99% 98.95%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 82.56% 94.08%
CHEMBL5028 O14672 ADAM10 82.36% 97.50%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.66% 91.07%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.58% 100.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.45% 99.23%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.36% 95.89%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.15% 97.14%
CHEMBL241 Q14432 Phosphodiesterase 3A 80.01% 92.94%

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 21589811
LOTUS LTS0229476
wikiData Q105035672