(1R,2R,4R,9R,10R,11S,13S,15R,16R)-2,11,15,16-tetrahydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-8-one

Details

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Internal ID 9dca025d-a913-401e-9742-e71b5dc8c20e
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids
IUPAC Name (1R,2R,4R,9R,10R,11S,13S,15R,16R)-2,11,15,16-tetrahydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-8-one
SMILES (Canonical) CC1(CCC(=O)C2(C1CC(C34C2C(CC(C3O)C(=C)C4O)O)O)C)C
SMILES (Isomeric) C[C@@]12[C@H](C[C@H]([C@]34[C@H]1[C@H](C[C@H]([C@H]3O)C(=C)[C@H]4O)O)O)C(CCC2=O)(C)C
InChI InChI=1S/C20H30O5/c1-9-10-7-11(21)15-19(4)12(18(2,3)6-5-13(19)22)8-14(23)20(15,16(9)24)17(10)25/h10-12,14-17,21,23-25H,1,5-8H2,2-4H3/t10-,11-,12+,14+,15-,16+,17+,19-,20+/m0/s1
InChI Key IEMWQOKNVXLTGS-XCFIXVDISA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C20H30O5
Molecular Weight 350.40 g/mol
Exact Mass 350.20932405 g/mol
Topological Polar Surface Area (TPSA) 98.00 Ų
XlogP 0.10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1R,2R,4R,9R,10R,11S,13S,15R,16R)-2,11,15,16-tetrahydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-8-one

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
CHEMBL1937 Q92769 Histone deacetylase 2 94.13% 94.75%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.94% 91.11%
CHEMBL2581 P07339 Cathepsin D 89.47% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.16% 97.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.94% 99.23%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 85.99% 82.69%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 84.98% 93.03%
CHEMBL1871 P10275 Androgen Receptor 84.63% 96.43%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.42% 95.56%
CHEMBL221 P23219 Cyclooxygenase-1 84.00% 90.17%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.92% 90.71%
CHEMBL299 P17252 Protein kinase C alpha 83.82% 98.03%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.37% 100.00%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 82.93% 96.38%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 81.99% 96.09%

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.
Isodon scoparius

Cross-Links

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PubChem 25209067
LOTUS LTS0067378
wikiData Q105111860