CID 10246917

Details

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Internal ID 5068536f-bd08-479e-8824-f033c4d501d0
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Iridoids and derivatives
IUPAC Name (3S,5S,7S)-8-hydroxy-4,4,7-trimethyl-9-(2-methylpropanoyl)-3-prop-1-en-2-yltricyclo[5.3.1.01,5]undec-8-ene-10,11-dione
SMILES (Canonical) CC(C)C(=O)C1=C(C2(CC3C(C(CC3(C1=O)C2=O)C(=C)C)(C)C)C)O
SMILES (Isomeric) CC(C)C(=O)C1=C([C@@]2(C[C@H]3C([C@@H](CC3(C1=O)C2=O)C(=C)C)(C)C)C)O
InChI InChI=1S/C21H28O4/c1-10(2)12-8-21-13(19(12,5)6)9-20(7,18(21)25)16(23)14(17(21)24)15(22)11(3)4/h11-13,23H,1,8-9H2,2-7H3/t12-,13-,20-,21?/m0/s1
InChI Key WBAVIIHCFULVRM-ZOOUNPMNSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C21H28O4
Molecular Weight 344.40 g/mol
Exact Mass 344.19875937 g/mol
Topological Polar Surface Area (TPSA) 71.40 Ų
XlogP 4.50

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of CID 10246917

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 97.99% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.99% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.90% 97.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 88.09% 85.14%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 87.49% 96.47%
CHEMBL2581 P07339 Cathepsin D 87.13% 98.95%
CHEMBL1937 Q92769 Histone deacetylase 2 86.45% 94.75%
CHEMBL340 P08684 Cytochrome P450 3A4 86.19% 91.19%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 83.88% 82.69%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.33% 94.45%
CHEMBL204 P00734 Thrombin 82.74% 96.01%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.26% 100.00%
CHEMBL299 P17252 Protein kinase C alpha 81.77% 98.03%
CHEMBL253 P34972 Cannabinoid CB2 receptor 81.58% 97.25%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.63% 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.
Hypericum papuanum

Cross-Links

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PubChem 10246917
LOTUS LTS0090521
wikiData Q105300588