(10a-Hydroxy-2,10-dimethyl-3,8-dioxo-7-propan-2-ylidene-3a,4,6a,9,10,10b-hexahydrobenzo[e]azulen-5-yl)methyl acetate

Details

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Internal ID 12e0d450-3cfe-428c-a465-2234d98083c7
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Rhamnofolane and daphnane diterpenoids
IUPAC Name (10a-hydroxy-2,10-dimethyl-3,8-dioxo-7-propan-2-ylidene-3a,4,6a,9,10,10b-hexahydrobenzo[e]azulen-5-yl)methyl acetate
SMILES (Canonical) CC1CC(=O)C(=C(C)C)C2C1(C3C=C(C(=O)C3CC(=C2)COC(=O)C)C)O
SMILES (Isomeric) CC1CC(=O)C(=C(C)C)C2C1(C3C=C(C(=O)C3CC(=C2)COC(=O)C)C)O
InChI InChI=1S/C22H28O5/c1-11(2)20-18-9-15(10-27-14(5)23)8-16-17(6-12(3)21(16)25)22(18,26)13(4)7-19(20)24/h6,9,13,16-18,26H,7-8,10H2,1-5H3
InChI Key QGMWYPVORBWEBD-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C22H28O5
Molecular Weight 372.50 g/mol
Exact Mass 372.19367399 g/mol
Topological Polar Surface Area (TPSA) 80.70 Ų
XlogP 1.90

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (10a-Hydroxy-2,10-dimethyl-3,8-dioxo-7-propan-2-ylidene-3a,4,6a,9,10,10b-hexahydrobenzo[e]azulen-5-yl)methyl acetate

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 96.89% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.69% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.99% 85.14%
CHEMBL2581 P07339 Cathepsin D 88.92% 98.95%
CHEMBL4208 P20618 Proteasome component C5 87.72% 90.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.18% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.68% 86.33%
CHEMBL253 P34972 Cannabinoid CB2 receptor 85.39% 97.25%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.95% 99.23%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 84.66% 96.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.91% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.51% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.42% 94.45%

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.
Croton conduplicatus

Cross-Links

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PubChem 74819488
LOTUS LTS0207491
wikiData Q105220453