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31-Amino-4,10,14,20-tetrahydroxy-3,7,9,11,17,21,27-heptamethyl-29-azatricyclo[28.3.1.05,33]tetratriaconta-1(33),2,4,7,12,16,22,24,26,30-decaene-6,18,28,32,34-pentone

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 17b3e55f-98c0-4004-bc85-9bbc2b80a4c2
Taxonomy Benzenoids > Naphthalenes > Naphthoquinones
IUPAC Name 31-amino-4,10,14,20-tetrahydroxy-3,7,9,11,17,21,27-heptamethyl-29-azatricyclo[28.3.1.05,33]tetratriaconta-1(33),2,4,7,12,16,22,24,26,30-decaene-6,18,28,32,34-pentone
SMILES (Canonical) CC1C=CC=CC=C(C(=O)NC2=C(C(=O)C3=C(C2=O)C=C(C(=C3C(=O)C(=CC(C(C(C=CC(CC=C(C(=O)CC1O)C)O)C)O)C)C)O)C)N)C
SMILES (Isomeric) CC1C=CC=CC=C(C(=O)NC2=C(C(=O)C3=C(C2=O)C=C(C(=C3C(=O)C(=CC(C(C(C=CC(CC=C(C(=O)CC1O)C)O)C)O)C)C)O)C)N)C
InChI InChI=1S/C40H48N2O9/c1-20-11-9-8-10-12-23(4)40(51)42-34-33(41)39(50)31-28(38(34)49)18-26(7)37(48)32(31)36(47)25(6)17-24(5)35(46)22(3)14-16-27(43)15-13-21(2)30(45)19-29(20)44/h8-14,16-18,20,22,24,27,29,35,43-44,46,48H,15,19,41H2,1-7H3,(H,42,51)
InChI Key JUWFHSXVGJIUPA-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C40H48N2O9
Molecular Weight 700.80 g/mol
Exact Mass 700.33598111 g/mol
Topological Polar Surface Area (TPSA) 204.00 Ų
XlogP 4.80

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 31-Amino-4,10,14,20-tetrahydroxy-3,7,9,11,17,21,27-heptamethyl-29-azatricyclo[28.3.1.05,33]tetratriaconta-1(33),2,4,7,12,16,22,24,26,30-decaene-6,18,28,32,34-pentone

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 99.07% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.60% 95.56%
CHEMBL2581 P07339 Cathepsin D 95.94% 98.95%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 95.14% 96.21%
CHEMBL1937 Q92769 Histone deacetylase 2 94.66% 94.75%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 93.56% 90.71%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.82% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.80% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.35% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.34% 100.00%
CHEMBL4361 Q07820 Induced myeloid leukemia cell differentiation protein Mcl-1 89.15% 95.52%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.63% 97.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.48% 99.23%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 88.22% 93.03%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 86.56% 99.15%
CHEMBL241 Q14432 Phosphodiesterase 3A 86.25% 92.94%
CHEMBL5145 P15056 Serine/threonine-protein kinase B-raf 86.08% 97.90%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.99% 94.00%
CHEMBL4530 P00488 Coagulation factor XIII 82.66% 96.00%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 81.30% 86.00%
CHEMBL4581 P52732 Kinesin-like protein 1 81.29% 93.18%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 80.95% 93.04%
CHEMBL217 P14416 Dopamine D2 receptor 80.82% 95.62%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 80.37% 97.33%

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 72681724
LOTUS LTS0211087
wikiData Q104169885