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Irpeksolactin F

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 4aea6666-e76c-4376-aa2c-e6fbe9af3f00
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (2R)-2-[(1S,2R,4R,5R,6R,10R,13S,15S)-4,13-dihydroxy-2,6,10,14,14-pentamethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-8,18-dien-5-yl]-6-methylhept-5-enoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C30H44O6/c1-18(2)9-8-10-19(24(33)34)23-20(31)17-28(7)27(23,6)13-11-21-26(5)14-12-22(32)25(3,4)30(26)16-15-29(21,28)35-36-30/h9,11,15-16,19-20,22-23,31-32H,8,10,12-14,17H2,1-7H3,(H,33,34)/t19-,20-,22+,23+,26-,27-,28-,29-,30-/m1/s1
InChI Key QTEGGQUMNWUDAN-XENXVFKJSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C30H44O6
Molecular Weight 500.70 g/mol
Exact Mass 500.31378912 g/mol
Topological Polar Surface Area (TPSA) 96.20 Ų
XlogP 4.80

Synonyms

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(2R)-2-[(1S,2R,4R,5R,6R,10R,13S,15S)-4,13-dihydroxy-2,6,10,14,14-pentamethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-8,18-dien-5-yl]-6-methylhept-5-enoic acid
(2R)-2-((1S,2R,4R,5R,6R,10R,13S,15S)-4,13-Dihydroxy-2,6,10,14,14-pentamethyl-16,17-dioxapentacyclo(13.2.2.0,.0,.0,)nonadeca-8,18-dien-5-yl)-6-methylhept-5-enoate
(2R)-2-((1S,2R,4R,5R,6R,10R,13S,15S)-4,13-dihydroxy-2,6,10,14,14-pentamethyl-16,17-dioxapentacyclo(13.2.2.01,9.02,6.010,15)nonadeca-8,18-dien-5-yl)-6-methylhept-5-enoic acid
(2R)-2-[(1S,2R,4R,5R,6R,10R,13S,15S)-4,13-Dihydroxy-2,6,10,14,14-pentamethyl-16,17-dioxapentacyclo[13.2.2.0,.0,.0,]nonadeca-8,18-dien-5-yl]-6-methylhept-5-enoate
RefChem:148850
CHEBI:227580

2D Structure

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2D Structure of Irpeksolactin F

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
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.54% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.04% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.69% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.82% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.00% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.38% 100.00%
CHEMBL221 P23219 Cyclooxygenase-1 88.34% 90.17%
CHEMBL2581 P07339 Cathepsin D 88.22% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.33% 95.56%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.47% 93.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.30% 89.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.72% 100.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.93% 95.50%
CHEMBL2179 P04062 Beta-glucocerebrosidase 82.41% 85.31%
CHEMBL226 P30542 Adenosine A1 receptor 81.91% 95.93%
CHEMBL340 P08684 Cytochrome P450 3A4 81.42% 91.19%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 81.05% 95.58%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 80.62% 94.08%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 80.47% 96.38%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.31% 99.23%

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 146682393
LOTUS LTS0061604
wikiData Q105227658