3-O-acetyldaturadiol

Details

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Internal ID 5f2ce40a-c7e8-4a6e-a476-27414fad1e0d
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name [(3S,4aR,5R,6aR,6bS,8aR,12aR,14aR,14bR)-5-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate
SMILES (Canonical) CC(=O)OC1CCC2(C3CC=C4C5CC(CCC5(CCC4(C3(CC(C2C1(C)C)O)C)C)C)(C)C)C
SMILES (Isomeric) CC(=O)O[C@H]1CC[C@@]2([C@H]3CC=C4[C@@H]5CC(CC[C@@]5(CC[C@]4([C@@]3(C[C@H]([C@H]2C1(C)C)O)C)C)C)(C)C)C
InChI InChI=1S/C32H52O3/c1-20(33)35-25-12-13-30(7)24-11-10-21-22-18-27(2,3)14-15-29(22,6)16-17-31(21,8)32(24,9)19-23(34)26(30)28(25,4)5/h10,22-26,34H,11-19H2,1-9H3/t22-,23+,24+,25-,26-,29+,30+,31+,32+/m0/s1
InChI Key KHNOTTSLMUNERG-FNTGSRHESA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C32H52O3
Molecular Weight 484.80 g/mol
Exact Mass 484.39164552 g/mol
Topological Polar Surface Area (TPSA) 46.50 Ų
XlogP 8.40

Synonyms

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CHEMBL515444

2D Structure

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2D Structure of 3-O-acetyldaturadiol

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
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.43% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.02% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.68% 91.11%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 90.33% 82.69%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 90.09% 96.77%
CHEMBL2581 P07339 Cathepsin D 89.89% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.93% 97.09%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 86.99% 94.78%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.60% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.42% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.32% 95.56%
CHEMBL221 P23219 Cyclooxygenase-1 81.89% 90.17%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 80.79% 97.21%

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.
Mussaenda macrophylla

Cross-Links

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PubChem 21672207
LOTUS LTS0116173
wikiData Q105141247