Methyl 3-acetoxy-3-dehydroxyursolate

Details

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Internal ID 26bd16ac-e46e-4387-9aea-00bea69e0c73
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name methyl (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-acetyloxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate
SMILES (Canonical) CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC(=O)C)C)C)C2C1C)C)C(=O)OC
SMILES (Isomeric) C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)OC(=O)C)C)C)[C@@H]2[C@H]1C)C)C(=O)OC
InChI InChI=1S/C33H52O4/c1-20-12-17-33(28(35)36-9)19-18-31(7)23(27(33)21(20)2)10-11-25-30(6)15-14-26(37-22(3)34)29(4,5)24(30)13-16-32(25,31)8/h10,20-21,24-27H,11-19H2,1-9H3/t20-,21+,24+,25-,26+,27+,30+,31-,32-,33+/m1/s1
InChI Key HLBZSQOUBVLLLL-CWCCKSQSSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C33H52O4
Molecular Weight 512.80 g/mol
Exact Mass 512.38656014 g/mol
Topological Polar Surface Area (TPSA) 52.60 Ų
XlogP 8.20

Synonyms

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Methyl 3-acetoxy-3-dehydroxyursolate

2D Structure

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2D Structure of Methyl 3-acetoxy-3-dehydroxyursolate

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 97.00% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.50% 91.11%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 94.13% 85.30%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.54% 94.45%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 89.23% 82.69%
CHEMBL340 P08684 Cytochrome P450 3A4 89.07% 91.19%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.03% 95.56%
CHEMBL2581 P07339 Cathepsin D 85.32% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.16% 97.09%
CHEMBL5028 O14672 ADAM10 82.78% 97.50%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 81.59% 93.03%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.55% 94.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.40% 100.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.28% 97.14%

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.
Eucalyptus globulus
Lavandula gibsonii
Polylepis australis

Cross-Links

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PubChem 11443665
LOTUS LTS0066151
wikiData Q105030076