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Orevactaene

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 b519406b-a65a-432a-b6f0-2bccd8fe04ad
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
IUPAC Name (2Z,3E,5E,7E,9E,11E,13E)-14-[(2R,3R,4S)-3,4-dihydroxy-5-oxo-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyrano[3,2-c]pyran-7-yl]-2-(2,4-dimethylhexylidene)-4-methyltetradeca-3,5,7,9,11,13-hexaenoic acid
SMILES (Canonical) CCC(C)CC(C)C=C(C=C(C)C=CC=CC=CC=CC=CC1=CC2=C(C(C(C(O2)C(C(CO)O)O)O)O)C(=O)O1)C(=O)O
SMILES (Isomeric) CCC(C)CC(C)/C=C(/C=C(\C)/C=C/C=C/C=C/C=C/C=C/C1=CC2=C([C@@H]([C@H]([C@@H](O2)C(C(CO)O)O)O)O)C(=O)O1)\C(=O)O
InChI InChI=1S/C34H44O10/c1-5-21(2)16-23(4)18-24(33(40)41)17-22(3)14-12-10-8-6-7-9-11-13-15-25-19-27-28(34(42)43-25)30(38)31(39)32(44-27)29(37)26(36)20-35/h6-15,17-19,21,23,26,29-32,35-39H,5,16,20H2,1-4H3,(H,40,41)/b7-6+,10-8+,11-9+,14-12+,15-13+,22-17+,24-18-/t21?,23?,26?,29?,30-,31+,32-/m0/s1
InChI Key GDSQFNQIWJCATH-PHOXTJPWSA-N
Popularity 6 references in papers

Physical and Chemical Properties

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Molecular Formula C34H44O10
Molecular Weight 612.70 g/mol
Exact Mass 612.29344760 g/mol
Topological Polar Surface Area (TPSA) 174.00 Ų
XlogP 4.90

Synonyms

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197631-20-2
3,5,7,9,11,13-Tetradecahexaenoic acid, 14-((2R,3R,4S)-3,4-dihydro-3,4-dihydroxy-5-oxo-2-(1,2,3-trihydroxypropyl)-2H,5H-pyrano(4,3-b)pyran-7-yl)-2-(2,4-dimethylhexylidene)-4-methyl-, (2Z,3E,5E,7E,9E,11E,13E)-rel-
3,5,7,9,11,13-Tetradecahexaenoic acid, 14-[(2R,3R,4S)-3,4-dihydro-3,4-dihydroxy-5-oxo-2-(1,2,3-trihydroxypropyl)-2H,5H-pyrano[4,3-b]pyran-7-yl]-2-(2,4-dimethylhexylidene)-4-methyl-, (2Z,3E,5E,7E,9E,11E,13E)-rel-
CHEMBL310705
(2Z,3E,5E,7E,9E,11E,13E)-14-[(2R,3R,4S)-3,4-dihydroxy-5-oxo-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyrano[3,2-c]pyran-7-yl]-2-(2,4-dimethylhexylidene)-4-methyltetradeca-3,5,7,9,11,13-hexaenoic acid
(2Z,3E,5E,7E,9E,11E,13E)-14-[(2R,3R,4S)-3,4-dihydroxy-5-oxo-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyrano[4,3-b]pyran-7-yl]-2-(2,4-dimethylhexylidene)-4-methyl-tetradeca-3,5,7,9,11,13-hexaenoic acid
(2Z,3E,5E,7E,9E,11E,13E)-14-[(7S,8R,9R)-7,8-dihydroxy-5-oxo-9-(1,2,3-t rihydroxypropyl)-4,10-dioxabi

2D Structure

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2D Structure of Orevactaene

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
CHEMBL4040 P28482 MAP kinase ERK2 99.77% 83.82%
CHEMBL2581 P07339 Cathepsin D 96.65% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.39% 89.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.83% 99.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.57% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.07% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.99% 95.56%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 88.35% 96.95%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.22% 95.89%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 88.20% 90.71%
CHEMBL3401 O75469 Pregnane X receptor 87.95% 94.73%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 82.74% 89.34%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.52% 96.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 82.30% 96.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.49% 99.23%

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 6451130
LOTUS LTS0205226
wikiData Q105006931