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Chivotriene

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 7aa79b53-8b27-4f87-bbe9-72edcba389db
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Long-chain fatty alcohols
IUPAC Name (5R,6E,8E,10Z,12S,13S,14S,15S,17R)-5,13,15,17-tetrahydroxy-12,14-dimethyloctadeca-6,8,10-trien-3-one
SMILES (Canonical) CCC(=O)CC(C=CC=CC=CC(C)C(C(C)C(CC(C)O)O)O)O
SMILES (Isomeric) CCC(=O)C[C@H](/C=C/C=C/C=C\[C@H](C)[C@@H]([C@@H](C)[C@H](C[C@@H](C)O)O)O)O
InChI InChI=1S/C20H34O5/c1-5-17(22)13-18(23)11-9-7-6-8-10-14(2)20(25)16(4)19(24)12-15(3)21/h6-11,14-16,18-21,23-25H,5,12-13H2,1-4H3/b7-6+,10-8-,11-9+/t14-,15+,16-,18-,19-,20-/m0/s1
InChI Key PKZWOSPCXISENT-VJZSSXRISA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C20H34O5
Molecular Weight 354.50 g/mol
Exact Mass 354.24062418 g/mol
Topological Polar Surface Area (TPSA) 98.00 Ų
XlogP 1.80

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Chivotriene

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
CHEMBL2581 P07339 Cathepsin D 96.50% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.45% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 90.49% 90.17%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 88.21% 97.21%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 86.67% 100.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.53% 97.25%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.06% 93.56%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 84.90% 96.95%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.75% 96.47%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 83.08% 98.75%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 82.62% 89.34%
CHEMBL3401 O75469 Pregnane X receptor 82.26% 94.73%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.70% 99.17%

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 49800146
LOTUS LTS0193545
wikiData Q77386016