(4bS,8aS)-2-methoxy-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-1,4-dione

Details

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Internal ID 7903e1a5-a91c-4f45-995a-e78216d6756e
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
IUPAC Name (4bS,8aS)-2-methoxy-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-1,4-dione
SMILES (Canonical) CC1(CCCC2(C1CCC3=C2C(=O)C=C(C3=O)OC)C)C
SMILES (Isomeric) C[C@]12CCCC([C@@H]1CCC3=C2C(=O)C=C(C3=O)OC)(C)C
InChI InChI=1S/C18H24O3/c1-17(2)8-5-9-18(3)14(17)7-6-11-15(18)12(19)10-13(21-4)16(11)20/h10,14H,5-9H2,1-4H3/t14-,18-/m0/s1
InChI Key FQDCBPCGOVUCFH-KSSFIOAISA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C18H24O3
Molecular Weight 288.40 g/mol
Exact Mass 288.17254462 g/mol
Topological Polar Surface Area (TPSA) 43.40 Ų
XlogP 4.20

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (4bS,8aS)-2-methoxy-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-1,4-dione

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 95.87% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.64% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.40% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.30% 95.56%
CHEMBL3192 Q9BY41 Histone deacetylase 8 90.95% 93.99%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.04% 100.00%
CHEMBL2581 P07339 Cathepsin D 89.91% 98.95%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 89.59% 96.38%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 87.23% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.85% 97.09%
CHEMBL1937 Q92769 Histone deacetylase 2 86.38% 94.75%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.84% 95.89%
CHEMBL1871 P10275 Androgen Receptor 85.53% 96.43%
CHEMBL241 Q14432 Phosphodiesterase 3A 85.46% 92.94%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 84.51% 93.40%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.43% 97.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.42% 86.33%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 81.63% 82.69%

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.
Taiwania cryptomerioides

Cross-Links

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PubChem 10613356
LOTUS LTS0075534
wikiData Q104999550