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Iriversical

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 e7faf733-dbe6-4ba1-9faf-d9018892f5b2
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids
IUPAC Name (2Z)-2-[(2R,3S,4S)-4-hydroxy-2-(3-hydroxypropyl)-3,4-dimethyl-3-[(3E,7E)-4,8,12-trimethyl-11-methylidenetrideca-3,7-dienyl]cyclohexylidene]propanal
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C31H52O3/c1-23(2)26(5)17-16-25(4)13-9-12-24(3)14-10-19-30(7)29(15-11-21-32)28(27(6)22-33)18-20-31(30,8)34/h13-14,22-23,29,32,34H,5,9-12,15-21H2,1-4,6-8H3/b24-14+,25-13+,28-27-/t29-,30+,31+/m1/s1
InChI Key FNYATHKWPGEORD-FSIJEPPWSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C31H52O3
Molecular Weight 472.70 g/mol
Exact Mass 472.39164552 g/mol
Topological Polar Surface Area (TPSA) 57.50 Ų
XlogP 7.40

Synonyms

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UNII-3X1K7Q256V
3X1K7Q256V
88478-01-7
DTXSID40237070
PROPANAL, 2-((2R,3S,4S)-4-HYDROXY-2-(3-HYDROXYPROPYL)-3,4-DIMETHYL-3-((3E,7E)-4,8,12-TRIMETHYL-11-METHYLENE-3,7-TRIDECADIEN-1-YL)CYCLOHEXYLIDENE)-, (2Z)-
PROPANAL, 2-((2R,3S,4S)-4-HYDROXY-2-(3-HYDROXYPROPYL)-3,4-DIMETHYL-3-((3E,7E)-4,8,12-TRIMETHYL-11-METHYLENE-3,7-TRIDECADIENYL)CYCLOHEXYLIDENE)-, (2Z)-
DTXCID40159561
Q27258158
PROPANAL, 2-(4-HYDROXY-2-(3-HYDROXYPROPYL)-3,4-DIMETHYL-3-(4,8,12-TRIMETHYL-11-METHYLENE-3,7-TRIDECADIENYL)CYCLOHEXYLIDENE)-, (2R-(1Z,2.ALPHA.,3.BETA.(3E,7E),4.ALPHA.))-
PROPANAL, 2-(4-HYDROXY-2-(3-HYDROXYPROPYL)-3,4-DIMETHYL-3-(4,8,12-TRIMETHYL-11-METHYLENE-3,7-TRIDECADIENYL)CYCLOHEXYLIDENE)-, (2R-(1Z,2alpha,3beta(3E,7E),4alpha))-

2D Structure

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2D Structure of Iriversical

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 96.52% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.07% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.05% 94.45%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 91.60% 98.75%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.15% 95.56%
CHEMBL2581 P07339 Cathepsin D 90.81% 98.95%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 89.14% 96.47%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.09% 100.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.64% 97.25%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 85.96% 97.47%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 85.77% 91.24%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.33% 95.50%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.55% 95.89%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 82.37% 96.77%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 81.90% 93.10%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.57% 96.90%
CHEMBL4581 P52732 Kinesin-like protein 1 81.22% 93.18%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.67% 100.00%
CHEMBL5555 O00767 Acyl-CoA desaturase 80.30% 97.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.11% 97.09%

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.
Iris versicolor

Cross-Links

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PubChem 71587326
LOTUS LTS0103614
wikiData Q27258158