(3,4,6,8,11-Pentaacetyloxy-2-hydroxy-1,15-dimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.02,15.05,10]heptadecan-5-yl)methyl benzoate

Details

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Internal ID 3659a1ba-ffca-4812-98eb-17efe0005bca
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Hexacarboxylic acids and derivatives
IUPAC Name (3,4,6,8,11-pentaacetyloxy-2-hydroxy-1,15-dimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.02,15.05,10]heptadecan-5-yl)methyl benzoate
SMILES (Canonical) CC(=O)OC1CC(C2(C(C1=C)C(C3CC(=O)C4(C(C3(CO4)C)(C(C2OC(=O)C)OC(=O)C)O)C)OC(=O)C)COC(=O)C5=CC=CC=C5)OC(=O)C
SMILES (Isomeric) CC(=O)OC1CC(C2(C(C1=C)C(C3CC(=O)C4(C(C3(CO4)C)(C(C2OC(=O)C)OC(=O)C)O)C)OC(=O)C)COC(=O)C5=CC=CC=C5)OC(=O)C
InChI InChI=1S/C37H44O15/c1-18-26(48-19(2)38)15-28(49-20(3)39)36(17-46-33(44)24-12-10-9-11-13-24)29(18)30(50-21(4)40)25-14-27(43)35(8)37(45,34(25,7)16-47-35)32(52-23(6)42)31(36)51-22(5)41/h9-13,25-26,28-32,45H,1,14-17H2,2-8H3
InChI Key XUMIEQQAVQWNBJ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C37H44O15
Molecular Weight 728.70 g/mol
Exact Mass 728.26802069 g/mol
Topological Polar Surface Area (TPSA) 204.00 Ų
XlogP 1.40

Synonyms

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244167-04-2

2D Structure

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2D Structure of (3,4,6,8,11-Pentaacetyloxy-2-hydroxy-1,15-dimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.02,15.05,10]heptadecan-5-yl)methyl benzoate

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 96.48% 91.11%
CHEMBL2996 Q05655 Protein kinase C delta 95.94% 97.79%
CHEMBL2581 P07339 Cathepsin D 94.91% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.68% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.35% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 93.99% 90.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.46% 86.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.46% 99.23%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 88.36% 95.50%
CHEMBL5028 O14672 ADAM10 86.12% 97.50%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 84.90% 82.69%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.49% 95.56%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.92% 91.07%
CHEMBL4208 P20618 Proteasome component C5 81.82% 90.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.68% 97.14%
CHEMBL340 P08684 Cytochrome P450 3A4 80.22% 91.19%

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.
Taxus cuspidata
Taxus mairei
Taxus wallichiana var. chinensis

Cross-Links

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PubChem 73810071
LOTUS LTS0101678
wikiData Q105342404