PlantaeDB Logo
Login Sign-up

[Dha7]MC-FR

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 c0396a38-9e6a-428a-9a74-525979e3e055
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name (5R,8S,11R,12S,15S,18S,19S,22R)-8-benzyl-15-[3-(diaminomethylideneamino)propyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-5,12,19-trimethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C51H70N10O12/c1-28(25-29(2)40(73-7)27-35-17-12-9-13-18-35)20-21-36-30(3)43(63)59-38(49(69)70)22-23-41(62)55-32(5)45(65)56-33(6)46(66)60-39(26-34-15-10-8-11-16-34)48(68)61-42(50(71)72)31(4)44(64)58-37(47(67)57-36)19-14-24-54-51(52)53/h8-13,15-18,20-21,25,29-31,33,36-40,42H,5,14,19,22-24,26-27H2,1-4,6-7H3,(H,55,62)(H,56,65)(H,57,67)(H,58,64)(H,59,63)(H,60,66)(H,61,68)(H,69,70)(H,71,72)(H4,52,53,54)/b21-20+,28-25+/t29-,30-,31-,33+,36-,37-,38+,39-,40-,42+/m0/s1
InChI Key CKQUGBQJZGUNMT-PLADHRKZSA-N
Popularity 4 references in papers

Physical and Chemical Properties

Top
Molecular Formula C51H70N10O12
Molecular Weight 1015.20 g/mol
Exact Mass 1014.51746771 g/mol
Topological Polar Surface Area (TPSA) 352.00 Ų
XlogP 2.40

Synonyms

Top
(Dha7)MC-FR
(5R,8S,11R,12S,15S,18S,19S,22R)-8-benzyl-15-[3-(diaminomethylideneamino)propyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-5,12,19-trimethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid
(5R,8S,11R,12S,15S,18S,19S,22R)-8-benzyl-15-(3-(diaminomethylideneamino)propyl)-18-((1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl)-5,12,19-trimethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid
(5R,8S,11R,12S,15S,18S,19S,22R)-8-Benzyl-15-(3-carbamimidamidopropyl)-3,6,9,13,16,20,25-heptahydroxy-18-((3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl)-5,12,19-trimethyl-2-methylidene-1,4,7,10,14,17,21-heptaazacyclopentacosa-1(25),3,6,9,13,16,20-heptaene-11,22-dicarboxylate
(5R,8S,11R,12S,15S,18S,19S,22R)-8-Benzyl-15-(3-carbamimidamidopropyl)-3,6,9,13,16,20,25-heptahydroxy-18-[(3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-5,12,19-trimethyl-2-methylidene-1,4,7,10,14,17,21-heptaazacyclopentacosa-1(25),3,6,9,13,16,20-heptaene-11,22-dicarboxylate
RefChem:69952
(5R,8S,11R,12S,15S,18S,19S,22R)-8-benzyl-15-(3-guanidinopropyl)-18-((1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl)-5,12,19-trimethyl-2-methylene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid
CHEBI:214348
DTXSID701046836
NS00114503

2D Structure

Top
2D Structure of [Dha7]MC-FR

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
CHEMBL4040 P28482 MAP kinase ERK2 99.90% 83.82%
CHEMBL2581 P07339 Cathepsin D 99.42% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.30% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.49% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.38% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.26% 95.56%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 94.08% 97.64%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 93.40% 91.71%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.52% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.19% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.72% 97.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.04% 99.17%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 90.44% 95.50%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.81% 95.89%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 88.94% 96.47%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 88.42% 92.88%
CHEMBL1255126 O15151 Protein Mdm4 87.35% 90.20%
CHEMBL3837 P07711 Cathepsin L 87.11% 96.61%
CHEMBL4644 P41968 Melanocortin receptor 3 86.40% 99.52%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.74% 90.71%
CHEMBL1937 Q92769 Histone deacetylase 2 85.52% 94.75%
CHEMBL2179 P04062 Beta-glucocerebrosidase 85.23% 85.31%
CHEMBL5103 Q969S8 Histone deacetylase 10 84.23% 90.08%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.19% 93.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 82.55% 93.03%
CHEMBL340 P08684 Cytochrome P450 3A4 82.10% 91.19%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 81.93% 97.33%
CHEMBL2327 P21452 Neurokinin 2 receptor 81.68% 98.89%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.54% 100.00%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 81.20% 95.00%
CHEMBL2535 P11166 Glucose transporter 81.12% 98.75%
CHEMBL4072 P07858 Cathepsin B 80.88% 93.67%

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 101659871
LOTUS LTS0120950
wikiData Q104246627