PlantaeDB Logo
Login Sign-up

Grossularine 2

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

Top
Internal ID 2f6d3230-57d5-4d38-a3e8-ab983fe2f9d8
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Pyridoindoles > Alpha carbolines
IUPAC Name [4-(dimethylamino)-3,5,8,10-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,3,6,8,11,13,15-heptaen-7-yl]-(4-hydroxyphenyl)methanone
SMILES (Canonical) CN(C)C1=NC2=C3C4=CC=CC=C4NC3=NC(=C2N1)C(=O)C5=CC=C(C=C5)O
SMILES (Isomeric) CN(C)C1=NC2=C3C4=CC=CC=C4NC3=NC(=C2N1)C(=O)C5=CC=C(C=C5)O
InChI InChI=1S/C21H17N5O2/c1-26(2)21-24-16-15-13-5-3-4-6-14(13)22-20(15)23-18(17(16)25-21)19(28)11-7-9-12(27)10-8-11/h3-10,27H,1-2H3,(H,22,23)(H,24,25)
InChI Key OGSOWFWOXWWJSA-UHFFFAOYSA-N
Popularity 4 references in papers

Physical and Chemical Properties

Top
Molecular Formula C21H17N5O2
Molecular Weight 371.40 g/mol
Exact Mass 371.13822480 g/mol
Topological Polar Surface Area (TPSA) 97.90 Ų
XlogP 4.00

Synonyms

Top
102488-58-4
Grossularine-2
DTXSID60145183
[2-(dimethylamino)-3,6-dihydroimidazo[4',5':4,5]pyrido[2,3-b]indol-4-yl](4-hydroxyphenyl)methanone
[4-(dimethylamino)-3,5,8,10-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,3,6,8,11,13,15-heptaen-7-yl]-(4-hydroxyphenyl)methanone
InChI=1/C21H17N5O2/c1-26(2)21-24-16-15-13-5-3-4-6-14(13)22-20(15)23-18(17(16)25-21)19(28)11-7-9-12(27)10-8-11/h3-10,27H,1-2H3,(H,22,23)(H,24,25
Methanone, (2-(dimethylamino)-1,6-dihydroimidazo(4',5':4,5)pyrido(2,3-b)indol-4-yl)(4-hydroxyphenyl)-
methanone, [2-(dimethylamino)-3,6-dihydroimidazo[4',5':4,5]pyrido[2,3-b]indol-4-yl](4-hydroxyphenyl)-

2D Structure

Top
2D Structure of Grossularine 2

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
No predicted properties yet!

Targets

Top

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
CHEMBL3192 Q9BY41 Histone deacetylase 8 93.24% 93.99%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.62% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.41% 99.23%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 90.69% 93.10%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 90.28% 89.44%
CHEMBL2535 P11166 Glucose transporter 89.98% 98.75%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.76% 91.11%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.63% 99.17%
CHEMBL2581 P07339 Cathepsin D 88.21% 98.95%
CHEMBL1781 P11387 DNA topoisomerase I 88.07% 97.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 87.51% 96.09%
CHEMBL4208 P20618 Proteasome component C5 83.93% 90.00%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 82.12% 94.62%
CHEMBL1255126 O15151 Protein Mdm4 81.98% 90.20%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.63% 94.00%
CHEMBL1287628 Q9Y5S8 NADPH oxidase 1 80.69% 95.48%
CHEMBL4145 Q9UKV0 Histone deacetylase 9 80.62% 85.49%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 80.38% 95.64%

Plants that contains it

Top
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.
There are no matching plants.

Cross-Links

Top
PubChem 5324327
LOTUS LTS0058459
wikiData Q83009593