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(4aS,6aR,6aS,6bR,8aS,9S,10R,12aR,14bR)-10-hydroxy-9-(hydroxymethyl)-6a,6b,9,12a-tetramethyl-2-methylidene-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 288a4870-fc9c-44a1-909d-1c68a2ba6326
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives
IUPAC Name (4aS,6aR,6aS,6bR,8aS,9S,10R,12aR,14bR)-10-hydroxy-9-(hydroxymethyl)-6a,6b,9,12a-tetramethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
SMILES (Canonical) CC12CCC(C(C1CCC3(C2CC=C4C3(CCC5(C4CC(=C)CC5)C(=O)O)C)C)(C)CO)O
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)CC5)C(=O)O)C)C)(C)CO)O
InChI InChI=1S/C29H44O4/c1-18-8-13-29(24(32)33)15-14-27(4)19(20(29)16-18)6-7-22-25(2)11-10-23(31)26(3,17-30)21(25)9-12-28(22,27)5/h6,20-23,30-31H,1,7-17H2,2-5H3,(H,32,33)/t20-,21+,22-,23-,25+,26-,27-,28-,29+/m1/s1
InChI Key FKUBIEWSGBVADJ-GFFKOCLZSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C29H44O4
Molecular Weight 456.70 g/mol
Exact Mass 456.32395988 g/mol
Topological Polar Surface Area (TPSA) 77.80 Ų
XlogP 5.50

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (4aS,6aR,6aS,6bR,8aS,9S,10R,12aR,14bR)-10-hydroxy-9-(hydroxymethyl)-6a,6b,9,12a-tetramethyl-2-methylidene-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
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.98% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 87.53% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 87.27% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.94% 94.45%
CHEMBL2581 P07339 Cathepsin D 86.89% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.25% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.98% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.76% 100.00%
CHEMBL5028 O14672 ADAM10 83.47% 97.50%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.42% 90.71%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.39% 93.00%

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.
Akebia quinata

Cross-Links

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PubChem 163021065
LOTUS LTS0073673
wikiData Q104996796