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(4aR,6bR,9R,10R,11S,12aR,14bS)-5,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

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 ee5b8514-2030-4efd-85ec-48019da073b7
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (4aR,6bR,9R,10R,11S,12aR,14bS)-5,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
SMILES (Canonical) CC1(CCC2(C(C1)C3=CCC4C(C3(CC2O)C)(CCC5C4(CC(C(C5(C)CO)O)O)C)C)C(=O)O)C
SMILES (Isomeric) C[C@@]12CCC3[C@@](C1CC=C4C2(CC([C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)O)C)(C[C@@H]([C@@H]([C@@]3(C)CO)O)O)C
InChI InChI=1S/C30H48O6/c1-25(2)11-12-30(24(35)36)18(13-25)17-7-8-21-26(3)14-19(32)23(34)27(4,16-31)20(26)9-10-28(21,5)29(17,6)15-22(30)33/h7,18-23,31-34H,8-16H2,1-6H3,(H,35,36)/t18-,19-,20?,21?,22?,23-,26-,27-,28+,29?,30+/m0/s1
InChI Key KGGGRGBDMBZXKF-MQKWEBHZSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H48O6
Molecular Weight 504.70 g/mol
Exact Mass 504.34508925 g/mol
Topological Polar Surface Area (TPSA) 118.00 Ų
XlogP 5.20

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (4aR,6bR,9R,10R,11S,12aR,14bS)-5,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.49% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.79% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.91% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.04% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.44% 94.45%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.66% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.21% 95.89%
CHEMBL5028 O14672 ADAM10 81.80% 97.50%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.46% 93.00%
CHEMBL221 P23219 Cyclooxygenase-1 80.05% 90.17%

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.
Bellis perennis
Crocosmia × crocosmiiflora

Cross-Links

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PubChem 5320657
LOTUS LTS0250237
wikiData Q105140750