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Irumanolide I

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 30e3117e-250d-428f-98a1-0dcf20debb35
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones
IUPAC Name (1R,5R,6R,7S,8R,9Z,11S,15E,17R)-5-[(E,2S,4S)-4,6-dimethyl-7-oxonon-5-en-2-yl]-1,7,11-trihydroxy-6,8,16,18-tetramethyl-4,21-dioxabicyclo[15.3.1]henicosa-9,15,18-trien-3-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C34H54O7/c1-9-29(36)25(6)18-21(2)19-26(7)33-27(8)31(38)22(3)14-15-28(35)13-11-10-12-23(4)32-24(5)16-17-34(39,41-32)20-30(37)40-33/h12,14-16,18,21-22,26-28,31-33,35,38-39H,9-11,13,17,19-20H2,1-8H3/b15-14-,23-12+,25-18+/t21-,22-,26+,27-,28+,31+,32-,33-,34-/m1/s1
InChI Key JNPVEFIKDSAQPB-VQNIUATDSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C34H54O7
Molecular Weight 574.80 g/mol
Exact Mass 574.38695406 g/mol
Topological Polar Surface Area (TPSA) 113.00 Ų
XlogP 4.90

Synonyms

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(1R,5R,6R,7S,8R,9Z,11S,15E,17R)-5-[(E,2S,4S)-4,6-dimethyl-7-oxonon-5-en-2-yl]-1,7,11-trihydroxy-6,8,16,18-tetramethyl-4,21-dioxabicyclo[15.3.1]henicosa-9,15,18-trien-3-one
(1R,5R,6R,7S,8R,9Z,11S,15E,17R)-5-((E,2S,4S)-4,6-dimethyl-7-oxonon-5-en-2-yl)-1,7,11-trihydroxy-6,8,16,18-tetramethyl-4,21-dioxabicyclo(15.3.1)henicosa-9,15,18-trien-3-one
RefChem:148868
87084-46-6
CHEBI:223008

2D Structure

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2D Structure of Irumanolide I

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 98.42% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.05% 97.25%
CHEMBL2581 P07339 Cathepsin D 97.26% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.16% 89.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 92.06% 93.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.24% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.73% 95.56%
CHEMBL221 P23219 Cyclooxygenase-1 89.31% 90.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.73% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.63% 95.89%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 88.30% 96.47%
CHEMBL218 P21554 Cannabinoid CB1 receptor 87.93% 96.61%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 87.72% 94.80%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 87.72% 86.00%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 87.00% 98.75%
CHEMBL3401 O75469 Pregnane X receptor 86.50% 94.73%
CHEMBL4208 P20618 Proteasome component C5 85.84% 90.00%
CHEMBL230 P35354 Cyclooxygenase-2 84.53% 89.63%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.42% 100.00%
CHEMBL1871 P10275 Androgen Receptor 83.29% 96.43%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.21% 90.71%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.10% 93.00%
CHEMBL5255 O00206 Toll-like receptor 4 81.10% 92.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.01% 86.33%

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 139589053
LOTUS LTS0168521
wikiData Q105132059