(1S,2S,5S,8R,11R,12R)-5-hydroxy-2,12-dimethyl-6-methylidene-16-oxapentacyclo[10.3.2.15,8.01,11.02,8]octadecane-7,17-dione

Details

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Internal ID d8666d7e-87c2-4b92-adee-47b795efcd69
Taxonomy Organoheterocyclic compounds > Naphthofurans
IUPAC Name (1S,2S,5S,8R,11R,12R)-5-hydroxy-2,12-dimethyl-6-methylidene-16-oxapentacyclo[10.3.2.15,8.01,11.02,8]octadecane-7,17-dione
SMILES (Canonical) CC12CCCC3(C1CCC45C3(CCC(C4)(C(=C)C5=O)O)C)OC2=O
SMILES (Isomeric) C[C@@]12CCC[C@@]3([C@@H]1CC[C@]45[C@@]3(CC[C@](C4)(C(=C)C5=O)O)C)OC2=O
InChI InChI=1S/C20H26O4/c1-12-14(21)18-8-5-13-16(2)6-4-7-20(13,24-15(16)22)17(18,3)9-10-19(12,23)11-18/h13,23H,1,4-11H2,2-3H3/t13-,16-,17+,18+,19+,20+/m1/s1
InChI Key MXPHXJJQZUPDTN-OJXPKOTJSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C20H26O4
Molecular Weight 330.40 g/mol
Exact Mass 330.18310931 g/mol
Topological Polar Surface Area (TPSA) 63.60 Ų
XlogP 2.10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1S,2S,5S,8R,11R,12R)-5-hydroxy-2,12-dimethyl-6-methylidene-16-oxapentacyclo[10.3.2.15,8.01,11.02,8]octadecane-7,17-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 95.54% 91.11%
CHEMBL2581 P07339 Cathepsin D 91.54% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.53% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.76% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.88% 95.56%
CHEMBL1902 P62942 FK506-binding protein 1A 86.57% 97.05%
CHEMBL259 P32245 Melanocortin receptor 4 84.65% 95.38%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.84% 100.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.69% 97.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.80% 89.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.72% 99.23%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 80.82% 96.09%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 80.46% 82.69%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 80.43% 93.03%
CHEMBL1871 P10275 Androgen Receptor 80.21% 96.43%

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.
Parinari campestris
Parinari capensis

Cross-Links

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PubChem 9973911
LOTUS LTS0240694
wikiData Q105174458