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(2S,3R,4S,4aR,6aR,6bS,8R,8aS,12aS,14aR,14bR)-2,3,8-trihydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-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 63e427cc-b817-4b61-9853-26fb2eeb9793
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (2S,3R,4S,4aR,6aR,6bS,8R,8aS,12aS,14aR,14bR)-2,3,8-trihydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid
SMILES (Canonical) CC1(CCC2(C(C1)C3=CCC4C(C3(CC2O)C)(CCC5C4(CC(C(C5(C)C(=O)O)O)O)C)C)CO)C
SMILES (Isomeric) C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(C[C@H]([C@@]5([C@H]4CC(CC5)(C)C)CO)O)C)(C[C@@H]([C@@H]([C@@]3(C)C(=O)O)O)O)C
InChI InChI=1S/C30H48O6/c1-25(2)11-12-30(16-31)18(13-25)17-7-8-20-26(3)14-19(32)23(34)29(6,24(35)36)21(26)9-10-27(20,4)28(17,5)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 WSRBAVGXIFPMGH-WNIFXXRISA-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 (2S,3R,4S,4aR,6aR,6bS,8R,8aS,12aS,14aR,14bR)-2,3,8-trihydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-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 96.81% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 95.64% 90.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.73% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.22% 94.45%
CHEMBL218 P21554 Cannabinoid CB1 receptor 87.16% 96.61%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.32% 100.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.28% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.80% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.38% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.26% 95.89%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.53% 93.00%
CHEMBL5028 O14672 ADAM10 81.44% 97.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.51% 100.00%

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.
Gladiolus italicus

Cross-Links

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PubChem 162848823
LOTUS LTS0209418
wikiData Q105312044