3-O-[5-(1,4a,5-trimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl)-3-methylpent-2-enyl] 1-O-methyl propanedioate

Details

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Internal ID 11ce6ef3-6f8a-4428-83b7-f699519fde16
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids
IUPAC Name 3-O-[5-(1,4a,5-trimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl)-3-methylpent-2-enyl] 1-O-methyl propanedioate
SMILES (Canonical) CC1=CC(=O)CC2C1(CCCC2(C)CCC(=CCOC(=O)CC(=O)OC)C)C
SMILES (Isomeric) CC1=CC(=O)CC2C1(CCCC2(C)CCC(=CCOC(=O)CC(=O)OC)C)C
InChI InChI=1S/C23H34O5/c1-16(8-12-28-21(26)15-20(25)27-5)7-11-22(3)9-6-10-23(4)17(2)13-18(24)14-19(22)23/h8,13,19H,6-7,9-12,14-15H2,1-5H3
InChI Key WIVVKYOJHXCGPE-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C23H34O5
Molecular Weight 390.50 g/mol
Exact Mass 390.24062418 g/mol
Topological Polar Surface Area (TPSA) 69.70 Ų
XlogP 4.90

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-O-[5-(1,4a,5-trimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl)-3-methylpent-2-enyl] 1-O-methyl propanedioate

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 98.73% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.60% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.57% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.64% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.92% 95.56%
CHEMBL2581 P07339 Cathepsin D 89.88% 98.95%
CHEMBL3437 Q16853 Amine oxidase, copper containing 85.72% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.61% 86.33%
CHEMBL340 P08684 Cytochrome P450 3A4 83.66% 91.19%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.46% 94.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.20% 95.89%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 82.77% 85.30%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.63% 96.90%
CHEMBL221 P23219 Cyclooxygenase-1 81.29% 90.17%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.25% 91.07%
CHEMBL1937 Q92769 Histone deacetylase 2 80.57% 94.75%
CHEMBL5028 O14672 ADAM10 80.05% 97.50%

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.
Parentucellia latifolia

Cross-Links

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PubChem 163050962
LOTUS LTS0173898
wikiData Q105306554