PlantaeDB Logo
Login Sign-up

[Gly1,D-Asp3]MC-LHar

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 38637470-f5d2-4d52-bb7e-dd9342ff7953
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name (8S,11R,15S,18S,19S,22R)-15-[4-(diaminomethylideneamino)butyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,19-dimethyl-2-methylidene-8-(2-methylpropyl)-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/C48H72N10O12/c1-27(2)22-36-45(65)57-37(47(68)69)25-39(59)53-34(16-12-13-21-51-48(49)50)44(64)55-33(18-17-28(3)23-29(4)38(70-8)24-32-14-10-9-11-15-32)30(5)42(62)56-35(46(66)67)19-20-41(61)58(7)31(6)43(63)52-26-40(60)54-36/h9-11,14-15,17-18,23,27,29-30,33-38H,6,12-13,16,19-22,24-26H2,1-5,7-8H3,(H,52,63)(H,53,59)(H,54,60)(H,55,64)(H,56,62)(H,57,65)(H,66,67)(H,68,69)(H4,49,50,51)/b18-17+,28-23+/t29-,30-,33-,34-,35+,36-,37+,38-/m0/s1
InChI Key JSPVTQVNXUVMTI-GYSRTOPMSA-N
Popularity 3 references in papers

Physical and Chemical Properties

Top
Molecular Formula C48H72N10O12
Molecular Weight 981.10 g/mol
Exact Mass 980.53311777 g/mol
Topological Polar Surface Area (TPSA) 343.00 Ų
XlogP 1.70
Atomic LogP (AlogP) 0.37
H-Bond Acceptor 11
H-Bond Donor 10
Rotatable Bonds 16

Synonyms

Top
DTXSID601335612

2D Structure

Top
2D Structure of [Gly1,D-Asp3]MC-LHar

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.4635 46.35%
Caco-2 - 0.8630 86.30%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability + 0.5143 51.43%
Subcellular localzation Mitochondria 0.6571 65.71%
OATP2B1 inhibitior - 0.8546 85.46%
OATP1B1 inhibitior + 0.8197 81.97%
OATP1B3 inhibitior + 0.9257 92.57%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9114 91.14%
P-glycoprotein inhibitior + 0.7471 74.71%
P-glycoprotein substrate + 0.8786 87.86%
CYP3A4 substrate + 0.7389 73.89%
CYP2C9 substrate + 0.5767 57.67%
CYP2D6 substrate - 0.8663 86.63%
CYP3A4 inhibition - 0.8519 85.19%
CYP2C9 inhibition - 0.7216 72.16%
CYP2C19 inhibition - 0.7386 73.86%
CYP2D6 inhibition - 0.8892 88.92%
CYP1A2 inhibition - 0.7644 76.44%
CYP2C8 inhibition + 0.7673 76.73%
CYP inhibitory promiscuity - 0.9613 96.13%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.5910 59.10%
Eye corrosion - 0.9819 98.19%
Eye irritation - 0.9014 90.14%
Skin irritation - 0.7556 75.56%
Skin corrosion - 0.9160 91.60%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6896 68.96%
Micronuclear + 0.7900 79.00%
Hepatotoxicity + 0.5052 50.52%
skin sensitisation - 0.8328 83.28%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity - 0.7799 77.99%
Acute Oral Toxicity (c) I 0.5494 54.94%
Estrogen receptor binding + 0.7717 77.17%
Androgen receptor binding + 0.7195 71.95%
Thyroid receptor binding + 0.6197 61.97%
Glucocorticoid receptor binding + 0.6151 61.51%
Aromatase binding + 0.6498 64.98%
PPAR gamma + 0.7805 78.05%
Honey bee toxicity - 0.6515 65.15%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.9110 91.10%

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 99.99% 83.82%
CHEMBL2581 P07339 Cathepsin D 99.90% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.70% 96.09%
CHEMBL3837 P07711 Cathepsin L 98.25% 96.61%
CHEMBL4072 P07858 Cathepsin B 96.80% 93.67%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.84% 86.33%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.01% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.62% 95.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.44% 99.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.27% 94.45%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 92.29% 97.64%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.48% 95.89%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 90.60% 90.71%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 89.87% 91.71%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.23% 95.89%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 88.42% 93.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.80% 97.09%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 85.61% 82.69%
CHEMBL3524 P56524 Histone deacetylase 4 84.48% 92.97%
CHEMBL5103 Q969S8 Histone deacetylase 10 84.27% 90.08%
CHEMBL2535 P11166 Glucose transporter 83.85% 98.75%
CHEMBL1255126 O15151 Protein Mdm4 81.97% 90.20%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.89% 89.00%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 81.66% 97.33%
CHEMBL1937 Q92769 Histone deacetylase 2 81.48% 94.75%

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 146683833
LOTUS LTS0089765
wikiData Q105134524