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(4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-10,11-dihydroxy-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 b0fa79b7-b591-4e36-aac1-5ffdb6f06448
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Hydroxysteroids > 12-hydroxysteroids > 12-beta-hydroxysteroids
IUPAC Name (4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-10,11-dihydroxy-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) CC12CCC3C(C1CC=C4C2(CCC5(C4CC(=C)CC5)C(=O)O)C)(CC(C(C3(C)CO)O)O)C
SMILES (Isomeric) C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4CC(=C)CC5)C(=O)O)C)(C[C@H]([C@@H]([C@@]3(C)CO)O)O)C
InChI InChI=1S/C29H44O5/c1-17-8-11-29(24(33)34)13-12-27(4)18(19(29)14-17)6-7-22-25(2)15-20(31)23(32)26(3,16-30)21(25)9-10-28(22,27)5/h6,19-23,30-32H,1,7-16H2,2-5H3,(H,33,34)/t19-,20+,21+,22+,23-,25-,26-,27+,28+,29-/m0/s1
InChI Key HJPHZXZAAUNPTC-SMWAXNCCSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C29H44O5
Molecular Weight 472.70 g/mol
Exact Mass 472.31887450 g/mol
Topological Polar Surface Area (TPSA) 98.00 Ų
XlogP 4.60

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-10,11-dihydroxy-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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.32% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.92% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.69% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.94% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.56% 95.89%
CHEMBL2581 P07339 Cathepsin D 86.32% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.19% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.66% 100.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.86% 95.50%
CHEMBL5028 O14672 ADAM10 81.15% 97.50%
CHEMBL340 P08684 Cytochrome P450 3A4 80.52% 91.19%

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
Akebia trifoliata

Cross-Links

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PubChem 101683059
LOTUS LTS0182119
wikiData Q105029381