(4aS,7R,8S,8aR)-8-[(3R)-4-carboxy-3-methylbutyl]-4-formyl-7,8-dimethyl-1,2,5,6,7,8a-hexahydronaphthalene-4a-carboxylic acid

Details

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Internal ID 71c0f86c-2e96-4176-8aa4-7dc6ce72da7d
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids
IUPAC Name (4aS,7R,8S,8aR)-8-[(3R)-4-carboxy-3-methylbutyl]-4-formyl-7,8-dimethyl-1,2,5,6,7,8a-hexahydronaphthalene-4a-carboxylic acid
SMILES (Canonical) CC1CCC2(C(C1(C)CCC(C)CC(=O)O)CCC=C2C=O)C(=O)O
SMILES (Isomeric) C[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CC[C@@H](C)CC(=O)O)CCC=C2C=O)C(=O)O
InChI InChI=1S/C20H30O5/c1-13(11-17(22)23)7-9-19(3)14(2)8-10-20(18(24)25)15(12-21)5-4-6-16(19)20/h5,12-14,16H,4,6-11H2,1-3H3,(H,22,23)(H,24,25)/t13-,14-,16-,19+,20-/m1/s1
InChI Key VDSOVKJAGXHVPE-KIJMYCCXSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C20H30O5
Molecular Weight 350.40 g/mol
Exact Mass 350.20932405 g/mol
Topological Polar Surface Area (TPSA) 91.70 Ų
XlogP 3.90

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (4aS,7R,8S,8aR)-8-[(3R)-4-carboxy-3-methylbutyl]-4-formyl-7,8-dimethyl-1,2,5,6,7,8a-hexahydronaphthalene-4a-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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.68% 96.09%
CHEMBL4040 P28482 MAP kinase ERK2 95.22% 83.82%
CHEMBL2581 P07339 Cathepsin D 93.40% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 92.23% 90.17%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.11% 97.25%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.15% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 88.36% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.38% 94.45%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 85.04% 93.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.59% 90.71%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.87% 100.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.86% 96.47%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.74% 97.09%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 81.68% 94.08%
CHEMBL340 P08684 Cytochrome P450 3A4 81.63% 91.19%

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.
Olearia teretifolia

Cross-Links

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PubChem 162919024
LOTUS LTS0103429
wikiData Q105284358