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Aquaticol

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 23990e87-5315-4796-8ac1-799104efbe7f
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (1R,2R,3S,7S,8R,10S)-3,10-dihydroxy-3,10-dimethyl-6,12-bis[(1R)-1,2,2-trimethylcyclopentyl]tricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione
SMILES (Canonical) CC1(CCCC1(C)C2=CC3C4C(C2C(=O)C3(C)O)C(=CC(=O)C4(C)O)C5(CCCC5(C)C)C)C
SMILES (Isomeric) C[C@]1(CCCC1(C)C)C2=C[C@@H]3[C@H]4[C@@H]([C@H]2C(=O)[C@@]3(C)O)C(=CC(=O)[C@@]4(C)O)[C@@]5(CCCC5(C)C)C
InChI InChI=1S/C30H44O4/c1-25(2)11-9-13-27(25,5)17-15-19-23-21(22(17)24(32)29(19,7)33)18(16-20(31)30(23,8)34)28(6)14-10-12-26(28,3)4/h15-16,19,21-23,33-34H,9-14H2,1-8H3/t19-,21-,22+,23+,27+,28+,29+,30-/m1/s1
InChI Key UDXVATIBGJOIKB-JGQFLOSCSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C30H44O4
Molecular Weight 468.70 g/mol
Exact Mass 468.32395988 g/mol
Topological Polar Surface Area (TPSA) 74.60 Ų
XlogP 5.50

Synonyms

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(1R,2R,3S,7S,8R,10S)-3,10-dihydroxy-3,10-dimethyl-6,12-bis[(1R)-1,2,2-trimethylcyclopentyl]tricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione

2D Structure

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2D Structure of Aquaticol

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
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.73% 95.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.46% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.38% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.57% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.08% 94.45%
CHEMBL2581 P07339 Cathepsin D 84.97% 98.95%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.21% 99.23%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 83.73% 82.69%
CHEMBL4208 P20618 Proteasome component C5 83.43% 90.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.41% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.14% 95.89%

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.
Veronica anagallis-aquatica

Cross-Links

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PubChem 24823992
LOTUS LTS0222258
wikiData Q105270589