8-Formyl-12-hydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylic acid

Details

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Internal ID dbc9634a-6601-4a37-96ff-7689cb5c563d
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > C20-gibberellins > C20-gibberellin 6-carboxylic acids
IUPAC Name 8-formyl-12-hydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylic acid
SMILES (Canonical) CC1(CCCC2(C1C(C34C2CCC(C3)(C(=C)C4)O)C(=O)O)C=O)C(=O)O
SMILES (Isomeric) CC1(CCCC2(C1C(C34C2CCC(C3)(C(=C)C4)O)C(=O)O)C=O)C(=O)O
InChI InChI=1S/C20H26O6/c1-11-8-19-9-20(11,26)7-4-12(19)18(10-21)6-3-5-17(2,16(24)25)14(18)13(19)15(22)23/h10,12-14,26H,1,3-9H2,2H3,(H,22,23)(H,24,25)
InChI Key VNCQCPQAMDQEBY-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C20H26O6
Molecular Weight 362.40 g/mol
Exact Mass 362.17293854 g/mol
Topological Polar Surface Area (TPSA) 112.00 Ų
XlogP 0.70

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 8-Formyl-12-hydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylic acid

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
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.96% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.56% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.12% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.43% 96.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.94% 100.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.32% 100.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.62% 97.25%
CHEMBL340 P08684 Cytochrome P450 3A4 81.37% 91.19%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.21% 93.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.73% 95.50%

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.
Aralia cordata
Ipomoea alba
Ipomoea nil
Lathyrus odoratus
Prunus avium
Prunus cerasus

Cross-Links

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PubChem 4632015
LOTUS LTS0217352
wikiData Q105289495