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Asperlicin B

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 a7ec83ef-ba61-423f-afdd-1949598fd8d3
Taxonomy Organoheterocyclic compounds > Pyrimidodiazepines
IUPAC Name (7S)-7-[[(2S,3aR,4S)-3,4-dihydroxy-2-(2-methylpropyl)-1-oxo-2,3a-dihydroimidazo[1,2-a]indol-4-yl]methyl]-6,7-dihydroquinazolino[3,2-a][1,4]benzodiazepine-5,13-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C31H29N5O5/c1-17(2)15-25-29(39)35-24-14-8-5-11-20(24)31(40,30(35)36(25)41)16-22-26-32-21-12-6-3-9-18(21)28(38)34(26)23-13-7-4-10-19(23)27(37)33-22/h3-14,17,22,25,30,40-41H,15-16H2,1-2H3,(H,33,37)/t22-,25-,30+,31-/m0/s1
InChI Key SVMKNJGSJSFLSU-IWENFQHWSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C31H29N5O5
Molecular Weight 551.60 g/mol
Exact Mass 551.21686904 g/mol
Topological Polar Surface Area (TPSA) 126.00 Ų
XlogP 2.90

Synonyms

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93413-08-2
U09MKY29YG
(7S)-7-[[(2S,3aR,4S)-3,4-dihydroxy-2-(2-methylpropyl)-1-oxo-2,3a-dihydroimidazo[1,2-a]indol-4-yl]methyl]-6,7-dihydroquinazolino[3,2-a][1,4]benzodiazepine-5,13-dione
UNII-U09MKY29YG
ASPERLICIN B [MI]
DTXSID80918452
Q27290516
7-{[1,9-Dihydroxy-2-(2-methylpropyl)-3-oxo-2,3,9,9a-tetrahydro-1H-imidazo[1,2-a]indol-9-yl]methyl}-5-hydroxyquinazolino[3,2-a][1,4]benzodiazepin-13(7H)-one
QUINAZOLINO(3,2-A)(1,4)BENZODIAZEPINE-5,13-DIONE, 6,7-DIHYDRO-7-(((2S,9S,9AR)-2,3,9,9A-TETRAHYDRO-1,9-DIHYDROXY-2-(2-METHYLPROPYL)-3-OXO-1H-IMIDAZO(1,2-A)INDOL-9-YL)METHYL)-, (7S)-
Quinazolino(3,2-a)(1,4)benzodiazepine-5,13-dione, 6,7-dihydro-7-((2,3,9,9a-tetrahydro-1,9-dihydroxy-2-(2-methylpropyl)-3-oxo-1H-imidazo(1,2-a)indol-9-yl)methyl)-, (2S-(2alpha,9beta,9(R*),9abeta))-

2D Structure

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2D Structure of Asperlicin B

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
CHEMBL2581 P07339 Cathepsin D 99.36% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.56% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.52% 96.09%
CHEMBL4040 P28482 MAP kinase ERK2 96.84% 83.82%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 95.08% 99.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.51% 95.56%
CHEMBL204 P00734 Thrombin 93.94% 96.01%
CHEMBL1937 Q92769 Histone deacetylase 2 93.72% 94.75%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 93.57% 85.11%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.96% 91.11%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 90.13% 94.62%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 87.41% 99.15%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 86.72% 96.39%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.62% 86.33%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 84.77% 96.67%
CHEMBL255 P29275 Adenosine A2b receptor 84.08% 98.59%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.69% 94.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.18% 90.71%
CHEMBL221 P23219 Cyclooxygenase-1 82.08% 90.17%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 81.59% 94.23%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.52% 89.00%

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 196309
LOTUS LTS0213331
wikiData Q27290516