PlantaeDB Logo
Login Sign-up

2-[6-Amino-12-(2-amino-1-hydroxy-2-oxoethyl)-18-(3-chloro-4-methoxyphenyl)-16-hydroxy-7,15-dimethyl-2,5,11,14-tetraoxo-17-[2-(3-phenylprop-2-enoylamino)but-2-enoylamino]-1-oxa-4,10,13-triazacyclooctadec-3-yl]acetic acid

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 2752cab6-0097-496d-93e0-bfbbc4230429
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name 2-[6-amino-12-(2-amino-1-hydroxy-2-oxoethyl)-18-(3-chloro-4-methoxyphenyl)-16-hydroxy-7,15-dimethyl-2,5,11,14-tetraoxo-17-[2-(3-phenylprop-2-enoylamino)but-2-enoylamino]-1-oxa-4,10,13-triazacyclooctadec-3-yl]acetic acid
SMILES (Canonical) CC=C(C(=O)NC1C(C(C(=O)NC(C(=O)NCCC(C(C(=O)NC(C(=O)OC1C2=CC(=C(C=C2)OC)Cl)CC(=O)O)N)C)C(C(=O)N)O)C)O)NC(=O)C=CC3=CC=CC=C3
SMILES (Isomeric) CC=C(C(=O)NC1C(C(C(=O)NC(C(=O)NCCC(C(C(=O)NC(C(=O)OC1C2=CC(=C(C=C2)OC)Cl)CC(=O)O)N)C)C(C(=O)N)O)C)O)NC(=O)C=CC3=CC=CC=C3
InChI InChI=1S/C40H50ClN7O13/c1-5-24(45-27(49)14-11-21-9-7-6-8-10-21)37(56)47-30-32(52)20(3)36(55)48-31(33(53)35(43)54)39(58)44-16-15-19(2)29(42)38(57)46-25(18-28(50)51)40(59)61-34(30)22-12-13-26(60-4)23(41)17-22/h5-14,17,19-20,25,29-34,52-53H,15-16,18,42H2,1-4H3,(H2,43,54)(H,44,58)(H,45,49)(H,46,57)(H,47,56)(H,48,55)(H,50,51)
InChI Key LACPFJTYQYYLPY-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C40H50ClN7O13
Molecular Weight 872.30 g/mol
Exact Mass 871.3155124 g/mol
Topological Polar Surface Area (TPSA) 328.00 Ų
XlogP -2.00
Atomic LogP (AlogP) -1.08
H-Bond Acceptor 13
H-Bond Donor 10
Rotatable Bonds 11

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 2-[6-Amino-12-(2-amino-1-hydroxy-2-oxoethyl)-18-(3-chloro-4-methoxyphenyl)-16-hydroxy-7,15-dimethyl-2,5,11,14-tetraoxo-17-[2-(3-phenylprop-2-enoylamino)but-2-enoylamino]-1-oxa-4,10,13-triazacyclooctadec-3-yl]acetic acid

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7235 72.35%
Caco-2 - 0.8749 87.49%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.4193 41.93%
OATP2B1 inhibitior + 0.5621 56.21%
OATP1B1 inhibitior + 0.8204 82.04%
OATP1B3 inhibitior + 0.9308 93.08%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.9311 93.11%
BSEP inhibitior + 0.9595 95.95%
P-glycoprotein inhibitior + 0.7479 74.79%
P-glycoprotein substrate + 0.8261 82.61%
CYP3A4 substrate + 0.7316 73.16%
CYP2C9 substrate - 0.6066 60.66%
CYP2D6 substrate - 0.8462 84.62%
CYP3A4 inhibition + 0.5129 51.29%
CYP2C9 inhibition - 0.7959 79.59%
CYP2C19 inhibition - 0.7157 71.57%
CYP2D6 inhibition - 0.8826 88.26%
CYP1A2 inhibition - 0.8681 86.81%
CYP2C8 inhibition + 0.8301 83.01%
CYP inhibitory promiscuity - 0.7851 78.51%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.7238 72.38%
Carcinogenicity (trinary) Non-required 0.5285 52.85%
Eye corrosion - 0.9842 98.42%
Eye irritation - 0.9121 91.21%
Skin irritation - 0.7643 76.43%
Skin corrosion - 0.9232 92.32%
Ames mutagenesis - 0.7700 77.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7261 72.61%
Micronuclear + 0.8100 81.00%
Hepatotoxicity + 0.5199 51.99%
skin sensitisation - 0.8493 84.93%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity - 0.6589 65.89%
Acute Oral Toxicity (c) III 0.6277 62.77%
Estrogen receptor binding + 0.8129 81.29%
Androgen receptor binding + 0.7790 77.90%
Thyroid receptor binding + 0.6214 62.14%
Glucocorticoid receptor binding + 0.7164 71.64%
Aromatase binding + 0.5642 56.42%
PPAR gamma + 0.7754 77.54%
Honey bee toxicity - 0.6944 69.44%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5449 54.49%
Fish aquatic toxicity + 0.9148 91.48%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.33% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.79% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 98.53% 97.09%
CHEMBL2581 P07339 Cathepsin D 98.00% 98.95%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 96.84% 96.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.35% 95.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.25% 99.17%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.79% 85.14%
CHEMBL2413 P32246 C-C chemokine receptor type 1 90.87% 89.50%
CHEMBL3837 P07711 Cathepsin L 90.62% 96.61%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.76% 86.33%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 89.21% 97.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.80% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.77% 89.00%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 86.46% 89.62%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 85.00% 100.00%
CHEMBL4208 P20618 Proteasome component C5 83.69% 90.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.90% 94.45%
CHEMBL3401 O75469 Pregnane X receptor 81.81% 94.73%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.72% 96.47%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 81.20% 89.34%
CHEMBL3384 Q16512 Protein kinase N1 80.87% 80.71%
CHEMBL2535 P11166 Glucose transporter 80.72% 98.75%

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 163062725
LOTUS LTS0213639
wikiData Q104170751