6-hydroxy-1,4a,6-trimethyl-5-(3-methylpenta-2,4-dienyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid

Details

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Internal ID ff801a20-6fe5-421d-98d3-4e052a420e68
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
IUPAC Name 6-hydroxy-1,4a,6-trimethyl-5-(3-methylpenta-2,4-dienyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
SMILES (Canonical) CC(=CCC1C2(CCCC(C2CCC1(C)O)(C)C(=O)O)C)C=C
SMILES (Isomeric) CC(=CCC1C2(CCCC(C2CCC1(C)O)(C)C(=O)O)C)C=C
InChI InChI=1S/C20H32O3/c1-6-14(2)8-9-16-18(3)11-7-12-19(4,17(21)22)15(18)10-13-20(16,5)23/h6,8,15-16,23H,1,7,9-13H2,2-5H3,(H,21,22)
InChI Key VYYQHKVFFRYRIH-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C20H32O3
Molecular Weight 320.50 g/mol
Exact Mass 320.23514488 g/mol
Topological Polar Surface Area (TPSA) 57.50 Ų
XlogP 4.90

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 6-hydroxy-1,4a,6-trimethyl-5-(3-methylpenta-2,4-dienyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic 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
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.94% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.57% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.83% 91.11%
CHEMBL340 P08684 Cytochrome P450 3A4 90.78% 91.19%
CHEMBL233 P35372 Mu opioid receptor 87.29% 97.93%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.54% 94.45%
CHEMBL4246 P42680 Tyrosine-protein kinase TEC 84.11% 82.05%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 83.40% 96.38%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.39% 95.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.13% 100.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.80% 100.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.19% 93.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.27% 91.07%
CHEMBL203 P00533 Epidermal growth factor receptor erbB1 80.26% 97.34%

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.
Chamaecyparis formosensis

Cross-Links

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PubChem 162917820
LOTUS LTS0085479
wikiData Q105299562