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Hexagonin E

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 37a560f9-7479-429c-9c6f-06754bb125c5
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 2-[(2S,3R,10S,13R,14R,17S)-2,3-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoic acid
SMILES (Canonical) CC(C)C(=C)CCC(C1CCC2(C1(CCC3=C2CCC4C3(CC(C(C4(C)C)O)O)C)C)C)C(=O)O
SMILES (Isomeric) CC(C)C(=C)CCC([C@@H]1CC[C@@]2([C@@]1(CCC3=C2CCC4[C@@]3(C[C@@H]([C@@H](C4(C)C)O)O)C)C)C)C(=O)O
InChI InChI=1S/C31H50O4/c1-18(2)19(3)9-10-20(27(34)35)21-13-15-31(8)23-11-12-25-28(4,5)26(33)24(32)17-29(25,6)22(23)14-16-30(21,31)7/h18,20-21,24-26,32-33H,3,9-17H2,1-2,4-8H3,(H,34,35)/t20?,21-,24-,25?,26-,29+,30+,31-/m0/s1
InChI Key ZGFCKZHTZDYEGX-AHOZPRKLSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C31H50O4
Molecular Weight 486.70 g/mol
Exact Mass 486.37091007 g/mol
Topological Polar Surface Area (TPSA) 77.80 Ų
XlogP 7.00

Synonyms

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2-[(2S,3R,10S,13R,14R,17S)-2,3-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoic acid
2-((2S,3R,10S,13R,14R,17S)-2,3-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta(a)phenanthren-17-yl)-6-methyl-5-methylideneheptanoic acid
2-((2S,4S,5R,11R,14S,15R)-4,5-Dihydroxy-2,6,6,11,15-pentamethyltetracyclo(8.7.0.0,.0,)heptadec-1(10)-en-14-yl)-6-methyl-5-methylideneheptanoate
2-[(2S,4S,5R,11R,14S,15R)-4,5-Dihydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0,.0,]heptadec-1(10)-en-14-yl]-6-methyl-5-methylideneheptanoate
RefChem:146024
CHEBI:199707

2D Structure

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2D Structure of Hexagonin E

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.84% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 97.21% 90.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.95% 91.11%
CHEMBL4040 P28482 MAP kinase ERK2 96.80% 83.82%
CHEMBL2581 P07339 Cathepsin D 96.50% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.30% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.87% 97.09%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.11% 95.50%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.61% 93.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.01% 100.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.16% 100.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.66% 90.71%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.57% 95.56%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 82.09% 96.09%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 82.01% 95.17%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 80.77% 94.78%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.21% 95.89%

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 139583792
LOTUS LTS0125227
wikiData Q75067533