(2E,6Z,10E,12R)-3,7-bis(hydroxymethyl)-11,15-dimethyl-14-methylidenehexadeca-2,6,10-triene-1,12-diol

Details

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Internal ID 5451cea9-9718-41e0-a53d-edbd20eb6e5b
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Acyclic diterpenoids
IUPAC Name (2E,6Z,10E,12R)-3,7-bis(hydroxymethyl)-11,15-dimethyl-14-methylidenehexadeca-2,6,10-triene-1,12-diol
SMILES (Canonical) CC(C)C(=C)CC(C(=CCCC(=CCCC(=CCO)CO)CO)C)O
SMILES (Isomeric) CC(C)C(=C)C[C@H](/C(=C/CC/C(=C/CC/C(=C\CO)/CO)/CO)/C)O
InChI InChI=1S/C21H36O4/c1-16(2)18(4)13-21(25)17(3)7-5-8-19(14-23)9-6-10-20(15-24)11-12-22/h7,9,11,16,21-25H,4-6,8,10,12-15H2,1-3H3/b17-7+,19-9-,20-11+/t21-/m1/s1
InChI Key FXDKKPYZLZGIRL-SLHWEOQASA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C21H36O4
Molecular Weight 352.50 g/mol
Exact Mass 352.26135963 g/mol
Topological Polar Surface Area (TPSA) 80.90 Ų
XlogP 3.50

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2E,6Z,10E,12R)-3,7-bis(hydroxymethyl)-11,15-dimethyl-14-methylidenehexadeca-2,6,10-triene-1,12-diol

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 93.45% 91.11%
CHEMBL2581 P07339 Cathepsin D 91.35% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.71% 96.09%
CHEMBL2885 P07451 Carbonic anhydrase III 88.28% 87.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.43% 97.25%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 82.80% 85.14%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.47% 96.47%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 80.89% 97.29%
CHEMBL3401 O75469 Pregnane X receptor 80.84% 94.73%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 80.81% 98.75%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.73% 99.17%

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.
Lasiolaena morii

Cross-Links

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PubChem 162872329
LOTUS LTS0163810
wikiData Q105003841