Queretaroic acid

Details

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Internal ID af27f858-5a32-47ef-a91a-1dc84718983c
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (2S,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-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) CC1(C2CCC3(C(C2(CCC1O)C)CC=C4C3(CCC5(C4CC(CC5)(C)CO)C(=O)O)C)C)C
SMILES (Isomeric) C[C@@]1(CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]2C1)C)C(=O)O)CO
InChI InChI=1S/C30H48O4/c1-25(2)21-9-12-29(6)22(27(21,4)11-10-23(25)32)8-7-19-20-17-26(3,18-31)13-15-30(20,24(33)34)16-14-28(19,29)5/h7,20-23,31-32H,8-18H2,1-6H3,(H,33,34)/t20-,21-,22+,23-,26-,27-,28+,29+,30-/m0/s1
InChI Key CZWBKSDPBWNHGO-AHJCBHEUSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H48O4
Molecular Weight 472.70 g/mol
Exact Mass 472.35526001 g/mol
Topological Polar Surface Area (TPSA) 77.80 Ų
XlogP 5.90

Synonyms

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3beta,30-Dihydroxyolean-12-en-28-oic acid
511-82-0
SCHEMBL15532615
CHEBI:168366
DTXSID801316769
LMPR0106150036
(2S,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-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

2D Structure

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2D Structure of Queretaroic 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 94.52% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 92.59% 90.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.08% 97.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 88.61% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.65% 95.56%
CHEMBL2581 P07339 Cathepsin D 83.63% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.82% 94.45%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.50% 100.00%
CHEMBL5028 O14672 ADAM10 80.07% 97.50%

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.
Chenopodium quinoa
Drypetes inaequalis
Stenocereus eruca

Cross-Links

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PubChem 12314864
LOTUS LTS0040672
wikiData Q104253517