(1R,4R,9R,10R,13R)-7-hydroxy-13-(hydroxymethyl)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadeca-6,14-dien-8-one

Details

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Internal ID e2b4b968-373e-4960-ad34-6f34e2074dd0
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
IUPAC Name (1R,4R,9R,10R,13R)-7-hydroxy-13-(hydroxymethyl)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadeca-6,14-dien-8-one
SMILES (Canonical) CC1(C=C(C(=O)C2(C1CCC34C2CCC(C3)(C=C4)CO)C)O)C
SMILES (Isomeric) C[C@]12[C@@H]3CC[C@]4(C[C@]3(CC[C@@H]1C(C=C(C2=O)O)(C)C)C=C4)CO
InChI InChI=1S/C20H28O3/c1-17(2)10-13(22)16(23)18(3)14(17)5-7-20-9-8-19(11-20,12-21)6-4-15(18)20/h8-10,14-15,21-22H,4-7,11-12H2,1-3H3/t14-,15+,18-,19+,20+/m1/s1
InChI Key GHLFVVDQYPMRRI-LEEVSCAKSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C20H28O3
Molecular Weight 316.40 g/mol
Exact Mass 316.20384475 g/mol
Topological Polar Surface Area (TPSA) 57.50 Ų
XlogP 4.10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1R,4R,9R,10R,13R)-7-hydroxy-13-(hydroxymethyl)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadeca-6,14-dien-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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.76% 91.11%
CHEMBL2581 P07339 Cathepsin D 92.40% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.22% 96.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.84% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.18% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.92% 95.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 85.81% 97.25%
CHEMBL1937 Q92769 Histone deacetylase 2 83.02% 94.75%

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.
Erythroxylum argentinum

Cross-Links

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PubChem 162927607
LOTUS LTS0061674
wikiData Q105008604