(2Z,4Z,6E,8E,10E,12E,14E,16E,18E)-1,20-bis[(1R,4R)-4-hydroxy-1,2,2-trimethylcyclopentyl]-4,8,13,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaene-1,20-dione

Details

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Internal ID ffea3eb0-6a42-4b12-abd0-f788b1157243
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (2Z,4Z,6E,8E,10E,12E,14E,16E,18E)-1,20-bis[(1R,4R)-4-hydroxy-1,2,2-trimethylcyclopentyl]-4,8,13,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaene-1,20-dione
SMILES (Canonical) CC(=CC=CC=C(C)C=CC=C(C)C=CC(=O)C1(CC(CC1(C)C)O)C)C=CC=C(C)C=CC(=O)C2(CC(CC2(C)C)O)C
SMILES (Isomeric) C/C(=C\C=C\C=C(/C)\C=C\C=C(\C)/C=C\C(=O)[C@@]1(C[C@@H](CC1(C)C)O)C)/C=C/C=C(\C)/C=C/C(=O)[C@@]2(C[C@@H](CC2(C)C)O)C
InChI InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-23-35(43)39(9)27-33(41)25-37(39,5)6)15-11-12-16-30(2)18-14-20-32(4)22-24-36(44)40(10)28-34(42)26-38(40,7)8/h11-24,33-34,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21-,24-22+,29-15+,30-16+,31-19-,32-20+/t33-,34-,39+,40+/m1/s1
InChI Key GVOIABOMXKDDGU-WHRUXWHNSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C40H56O4
Molecular Weight 600.90 g/mol
Exact Mass 600.41786026 g/mol
Topological Polar Surface Area (TPSA) 74.60 Ų
XlogP 10.30

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2Z,4Z,6E,8E,10E,12E,14E,16E,18E)-1,20-bis[(1R,4R)-4-hydroxy-1,2,2-trimethylcyclopentyl]-4,8,13,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaene-1,20-dione

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.25% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 85.71% 91.11%
CHEMBL1870 P28702 Retinoid X receptor beta 81.88% 95.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.86% 94.45%
CHEMBL2581 P07339 Cathepsin D 81.41% 98.95%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.20% 91.07%
CHEMBL2061 P19793 Retinoid X receptor alpha 80.49% 91.67%

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.
Asparagus falcatus

Cross-Links

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PubChem 163016185
LOTUS LTS0194057
wikiData Q105021486