(2R,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2-(hydroxymethyl)-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

Details

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Internal ID 5754dc03-bbd9-41f4-b4ff-2978213953be
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (2R,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2-(hydroxymethyl)-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)C)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)CO)C(=O)O)C)C)C)O)O)O)O)O
SMILES (Isomeric) C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7([C@H]6C[C@](CC7)(C)CO)C(=O)O)C)C)C)O)O)O)O)O
InChI InChI=1S/C41H66O12/c1-21-28(44)30(46)31(47)33(51-21)53-32-29(45)24(43)19-50-34(32)52-27-11-12-38(5)25(36(27,2)3)10-13-40(7)26(38)9-8-22-23-18-37(4,20-42)14-16-41(23,35(48)49)17-15-39(22,40)6/h8,21,23-34,42-47H,9-20H2,1-7H3,(H,48,49)/t21-,23-,24-,25-,26+,27-,28-,29-,30+,31+,32+,33-,34-,37+,38-,39+,40+,41-/m0/s1
InChI Key JCZHPSVJKBHAGR-PKGPYHHBSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C41H66O12
Molecular Weight 751.00 g/mol
Exact Mass 750.45542754 g/mol
Topological Polar Surface Area (TPSA) 196.00 Ų
XlogP 3.30

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2R,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2-(hydroxymethyl)-2,6a,6b,9,9,12a-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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.49% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.28% 96.09%
CHEMBL3714130 P46095 G-protein coupled receptor 6 93.69% 97.36%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.16% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.10% 86.33%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 87.65% 96.77%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.63% 95.56%
CHEMBL2581 P07339 Cathepsin D 86.89% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 86.02% 90.17%
CHEMBL5028 O14672 ADAM10 84.46% 97.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.46% 89.00%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 83.12% 89.44%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.02% 99.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.82% 95.89%

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.
Eleutherococcus senticosus
Tanacetum coccineum

Cross-Links

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PubChem 21607580
LOTUS LTS0054535
wikiData Q105188166