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(3R,4R,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-3-hydroxy-4,6a,6b,8a,11,11,14b-heptamethyl-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 fef4f452-7ad3-4011-9897-c9f95a0c930f
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 3-hydroxy-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid
SMILES (Canonical) CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C(=O)O)O)C)C)C2C1)C)C)C
SMILES (Isomeric) CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C(=O)O)O)C)C)C2C1)C)C)C
InChI InChI=1S/C30H48O3/c1-25(2)14-15-26(3)16-17-28(5)19(20(26)18-25)8-9-21-27(4)12-11-23(31)30(7,24(32)33)22(27)10-13-29(21,28)6/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)
InChI Key BZXULBWGROURAF-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C30H48O3
Molecular Weight 456.70 g/mol
Exact Mass 456.36034539 g/mol
Topological Polar Surface Area (TPSA) 57.50 Ų
XlogP 8.40

Synonyms

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LS-15292
FT-0645077
(3R,4R,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-3-hydroxy-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid

2D Structure

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2D Structure of (3R,4R,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-3-hydroxy-4,6a,6b,8a,11,11,14b-heptamethyl-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
CHEMBL221 P23219 Cyclooxygenase-1 97.23% 90.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.28% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.53% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 88.85% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.90% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.72% 95.56%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 85.42% 96.77%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.01% 100.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.09% 93.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 81.38% 93.03%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 80.67% 94.78%

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.
Boswellia sacra
Cyclocarya paliurus

Cross-Links

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PubChem 12301975
LOTUS LTS0057351
wikiData Q104950735