1-[2-(furan-3-yl)-2-oxoethyl]-5,6-dihydroxy-2,4a,5-trimethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde

Details

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Internal ID b314a8c6-4911-44c9-b5cd-e776771c72b5
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids
IUPAC Name 1-[2-(furan-3-yl)-2-oxoethyl]-5,6-dihydroxy-2,4a,5-trimethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde
SMILES (Canonical) CC1CCC2(C(C1(CC(=O)C3=COC=C3)C=O)CCC(C2(C)O)O)C
SMILES (Isomeric) CC1CCC2(C(C1(CC(=O)C3=COC=C3)C=O)CCC(C2(C)O)O)C
InChI InChI=1S/C20H28O5/c1-13-6-8-18(2)16(4-5-17(23)19(18,3)24)20(13,12-21)10-15(22)14-7-9-25-11-14/h7,9,11-13,16-17,23-24H,4-6,8,10H2,1-3H3
InChI Key YCSIGVSHBWAUNH-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C20H28O5
Molecular Weight 348.40 g/mol
Exact Mass 348.19367399 g/mol
Topological Polar Surface Area (TPSA) 87.70 Ų
XlogP 1.70

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 1-[2-(furan-3-yl)-2-oxoethyl]-5,6-dihydroxy-2,4a,5-trimethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde

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
CHEMBL221 P23219 Cyclooxygenase-1 96.77% 90.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.45% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.01% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.72% 95.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.69% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.27% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.82% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.04% 89.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.91% 93.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 82.38% 97.25%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.74% 95.89%
CHEMBL2581 P07339 Cathepsin D 80.32% 98.95%

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.
Croton hovarum

Cross-Links

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PubChem 162868594
LOTUS LTS0196975
wikiData Q105346461