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(3R,4S,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,2,4a,6a,6b,9,9,12a-octamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-3,4,10-triol

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 2eae1166-3963-404d-8434-dc43b26b4e03
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (3R,4S,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,2,4a,6a,6b,9,9,12a-octamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-3,4,10-triol
SMILES (Canonical) CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CCC2(C(C1O)O)C)C)C)(C)C)O)C)C
SMILES (Isomeric) C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC([C@H]([C@H]5O)O)(C)C)C)C)C)(C)C)O
InChI InChI=1S/C30H50O3/c1-25(2)17-19-18-9-10-21-28(6)13-12-22(31)26(3,4)20(28)11-14-30(21,8)29(18,7)16-15-27(19,5)24(33)23(25)32/h9,19-24,31-33H,10-17H2,1-8H3/t19-,20-,21+,22-,23-,24+,27+,28-,29+,30+/m0/s1
InChI Key KHUOEBOCRCJBCG-HGLJOERNSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C30H50O3
Molecular Weight 458.70 g/mol
Exact Mass 458.37599545 g/mol
Topological Polar Surface Area (TPSA) 60.70 Ų
XlogP 6.50

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (3R,4S,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,2,4a,6a,6b,9,9,12a-octamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-3,4,10-triol

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
CHEMBL3137262 O60341 LSD1/CoREST complex 93.44% 97.09%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 92.31% 82.69%
CHEMBL221 P23219 Cyclooxygenase-1 92.03% 90.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.03% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.21% 91.11%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.91% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.45% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.27% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.40% 94.45%

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.
Delphinium barbeyi
Pueraria montana var. lobata

Cross-Links

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PubChem 14335979
LOTUS LTS0078690
wikiData Q105141336