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[7,19-Dihydroxy-6-(2-hydroxyethyl)-11,17-dimethyl-3,9,15,21-tetraoxo-22-oxa-6-azaheptacyclo[12.9.1.11,16.14,8.02,13.012,26.020,25]hexacosa-2(13),4,7,10,12(26),16(25),17,19-octaen-24-yl] acetate

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 312fe6a6-1d7a-457b-9a80-edaf7fe515cc
Taxonomy Benzenoids > Dibenzocycloheptenes
IUPAC Name [7,19-dihydroxy-6-(2-hydroxyethyl)-11,17-dimethyl-3,9,15,21-tetraoxo-22-oxa-6-azaheptacyclo[12.9.1.11,16.14,8.02,13.012,26.020,25]hexacosa-2(13),4,7,10,12(26),16(25),17,19-octaen-24-yl] acetate
SMILES (Canonical) CC1=CC(=C2C3=C1C(=O)C4C(C3(COC2=O)C5=C4C6=C7C(=CN(C(=C7C(=O)C=C6C)O)CCO)C5=O)OC(=O)C)O
SMILES (Isomeric) CC1=CC(=C2C3=C1C(=O)C4C(C3(COC2=O)C5=C4C6=C7C(=CN(C(=C7C(=O)C=C6C)O)CCO)C5=O)OC(=O)C)O
InChI InChI=1S/C30H23NO10/c1-10-6-14(34)19-18-13(8-31(4-5-32)28(19)38)25(36)24-21(16(10)18)22-26(37)17-11(2)7-15(35)20-23(17)30(24,9-40-29(20)39)27(22)41-12(3)33/h6-8,22,27,32,35,38H,4-5,9H2,1-3H3
InChI Key WAHOUCCFIHSJQV-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H23NO10
Molecular Weight 557.50 g/mol
Exact Mass 557.13219593 g/mol
Topological Polar Surface Area (TPSA) 168.00 Ų
XlogP 0.70

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [7,19-Dihydroxy-6-(2-hydroxyethyl)-11,17-dimethyl-3,9,15,21-tetraoxo-22-oxa-6-azaheptacyclo[12.9.1.11,16.14,8.02,13.012,26.020,25]hexacosa-2(13),4,7,10,12(26),16(25),17,19-octaen-24-yl] 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 99.26% 91.11%
CHEMBL2581 P07339 Cathepsin D 97.68% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.74% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.50% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.42% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.91% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.88% 96.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 92.45% 94.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.90% 99.23%
CHEMBL4040 P28482 MAP kinase ERK2 91.76% 83.82%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 87.19% 99.15%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 85.96% 85.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.96% 95.89%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 84.83% 93.65%
CHEMBL1937 Q92769 Histone deacetylase 2 84.75% 94.75%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.64% 91.07%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.93% 92.62%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 83.37% 93.40%
CHEMBL340 P08684 Cytochrome P450 3A4 83.33% 91.19%
CHEMBL3401 O75469 Pregnane X receptor 83.31% 94.73%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 81.63% 96.77%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.02% 97.09%
CHEMBL5103 Q969S8 Histone deacetylase 10 80.50% 90.08%
CHEMBL253 P34972 Cannabinoid CB2 receptor 80.43% 97.25%
CHEMBL3310 Q96DB2 Histone deacetylase 11 80.09% 88.56%
CHEMBL5028 O14672 ADAM10 80.05% 97.50%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 80.01% 94.42%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 139587409
LOTUS LTS0088277
wikiData Q77565346