(1R,3S,8R,11S,12S,16S,18R)-18-hydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-ene-6,15-dione

Details

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Internal ID 0fd72e5d-9dea-463f-b7d3-ea5ad80a7450
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids
IUPAC Name (1R,3S,8R,11S,12S,16S,18R)-18-hydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-ene-6,15-dione
SMILES (Canonical) CC1(C2CCC3C4(CCC(=O)C4(CC(C35C2(C5)C=CC1=O)O)C)C)C
SMILES (Isomeric) C[C@@]12CCC(=O)[C@]1(C[C@H]([C@]34[C@H]2CC[C@@H]5[C@]3(C4)C=CC(=O)C5(C)C)O)C
InChI InChI=1S/C22H30O3/c1-18(2)13-5-6-14-19(3)9-7-16(24)20(19,4)11-17(25)22(14)12-21(13,22)10-8-15(18)23/h8,10,13-14,17,25H,5-7,9,11-12H2,1-4H3/t13-,14-,17+,19-,20+,21+,22-/m0/s1
InChI Key WDERTWRXKAEKCP-KVIBCQEESA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C22H30O3
Molecular Weight 342.50 g/mol
Exact Mass 342.21949481 g/mol
Topological Polar Surface Area (TPSA) 54.40 Ų
XlogP 3.30

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1R,3S,8R,11S,12S,16S,18R)-18-hydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-ene-6,15-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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.78% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.63% 96.09%
CHEMBL2581 P07339 Cathepsin D 91.27% 98.95%
CHEMBL1937 Q92769 Histone deacetylase 2 89.90% 94.75%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.61% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.85% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.39% 95.56%
CHEMBL221 P23219 Cyclooxygenase-1 85.35% 90.17%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 83.04% 82.69%
CHEMBL1951 P21397 Monoamine oxidase A 81.17% 91.49%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.04% 89.00%
CHEMBL259 P32245 Melanocortin receptor 4 80.76% 95.38%
CHEMBL1944 P08473 Neprilysin 80.21% 92.63%

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.
Buxus papillosa

Cross-Links

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PubChem 10382775
LOTUS LTS0084784
wikiData Q105302308