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6-Amino-3,22,28-trihydroxy-21,24-dimethoxy-7-methyl-14,16,19-trioxa-6-azaheptacyclo[15.11.1.02,11.04,9.013,29.018,27.020,25]nonacosa-1(29),2(11),3,7,9,17,20(25),27-octaene-5,26-dione

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 d1b94e03-4dcc-4416-b4a1-2e573fab5fe6
Taxonomy Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones
IUPAC Name 6-amino-3,22,28-trihydroxy-21,24-dimethoxy-7-methyl-14,16,19-trioxa-6-azaheptacyclo[15.11.1.02,11.04,9.013,29.018,27.020,25]nonacosa-1(29),2(11),3,7,9,17,20(25),27-octaene-5,26-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C28H26N2O10/c1-9-4-10-5-11-6-14-17-19(15(11)21(32)16(10)28(35)30(9)29)23(34)20-22(33)18-13(36-2)7-12(31)24(37-3)26(18)40-27(20)25(17)39-8-38-14/h4-5,12-14,24,31-32,34H,6-8,29H2,1-3H3
InChI Key JEPWIBXDSCLXAC-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C28H26N2O10
Molecular Weight 550.50 g/mol
Exact Mass 550.15874503 g/mol
Topological Polar Surface Area (TPSA) 170.00 Ų
XlogP 1.30

Synonyms

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116200-80-7
DTXSID00921963
13-Amino-3,15,16-trihydroxy-1,4-dimethoxy-12-methyl-3,4,8a,13-tetrahydro-1H,7H-[1]benzopyrano[2',3':6,7][1,3]dioxino[4',5',6':4,5]naphtho[2,1-g]isoquinoline-14,17(2H,9H)-dione
1H-Xantheno(4',3',2':4,5)(1,3)benzodioxino(7,6-g)isoquinoline-14,17(2H,9H)-dione, 13-amino-3,4,8a,13-tetrahydro-3,15,16-trihydroxy-1,4-dimethoxy-12-methyl-, (1S-(1alpha,3alpha,4beta,8aalpha))-
6-amino-3,22,28-trihydroxy-21,24-dimethoxy-7-methyl-14,16,19-trioxa-6-azaheptacyclo[15.11.1.02,11.04,9.013,29.018,27.020,25]nonacosa-1(29),2(11),3,7,9,17,20(25),27-octaene-5,26-dione

2D Structure

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2D Structure of 6-Amino-3,22,28-trihydroxy-21,24-dimethoxy-7-methyl-14,16,19-trioxa-6-azaheptacyclo[15.11.1.02,11.04,9.013,29.018,27.020,25]nonacosa-1(29),2(11),3,7,9,17,20(25),27-octaene-5,26-dione

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 98.40% 91.11%
CHEMBL2581 P07339 Cathepsin D 95.23% 98.95%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 95.00% 94.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.30% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.06% 94.45%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 93.84% 96.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.80% 95.56%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 93.38% 94.42%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.51% 86.33%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.47% 85.14%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 90.44% 97.21%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.33% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.74% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.36% 95.89%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.66% 99.23%
CHEMBL241 Q14432 Phosphodiesterase 3A 82.96% 92.94%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.56% 90.71%
CHEMBL3401 O75469 Pregnane X receptor 80.11% 94.73%

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 5492594
LOTUS LTS0082072
wikiData Q82895155