PlantaeDB Logo
Login Sign-up

CID 145720649

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 2852f384-db81-403c-a534-8edec564abf7
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
IUPAC Name 2-amino-4-[[1-[[6-(2-amino-2-oxoethyl)-3-[2-[1,3-dihydroxy-5-oxo-5-[(11,19,27,35-tetraamino-3-hydroxyhexatriacontyl)amino]pentyl]pyrrolidine-1-carbonyl]-2-methyl-5,8,11-trioxo-1,4,7-triazacycloundec-9-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C67H123N15O13/c1-44(68)24-15-7-3-8-16-25-46(69)26-17-9-4-10-18-27-47(70)28-19-11-5-12-20-29-48(71)30-21-13-6-14-22-31-50(83)33-34-75-59(87)38-51(84)37-57(85)56-32-23-35-82(56)66(93)62-45(2)77-61(89)41-55(64(91)79-54(40-58(73)86)65(92)81-62)80-63(90)53(36-49-42-74-43-76-49)78-60(88)39-52(72)67(94)95/h42-48,50-57,62,83-85H,3-41,68-72H2,1-2H3,(H2,73,86)(H,74,76)(H,75,87)(H,77,89)(H,78,88)(H,79,91)(H,80,90)(H,81,92)(H,94,95)
InChI Key BPJNOLJFUQBQGC-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C67H123N15O13
Molecular Weight 1346.80 g/mol
Exact Mass 1345.94247904 g/mol
Topological Polar Surface Area (TPSA) 495.00 Ų
XlogP -0.20
Atomic LogP (AlogP) 2.09
H-Bond Acceptor 18
H-Bond Donor 17
Rotatable Bonds 51

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of CID 145720649

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5946 59.46%
Caco-2 - 0.8584 85.84%
Blood Brain Barrier - 0.9500 95.00%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Lysosomes 0.4533 45.33%
OATP2B1 inhibitior - 0.8613 86.13%
OATP1B1 inhibitior + 0.8105 81.05%
OATP1B3 inhibitior + 0.9261 92.61%
MATE1 inhibitior - 0.9009 90.09%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9291 92.91%
P-glycoprotein inhibitior + 0.7403 74.03%
P-glycoprotein substrate + 0.8717 87.17%
CYP3A4 substrate + 0.7359 73.59%
CYP2C9 substrate - 0.8036 80.36%
CYP2D6 substrate - 0.8350 83.50%
CYP3A4 inhibition - 0.8893 88.93%
CYP2C9 inhibition - 0.8923 89.23%
CYP2C19 inhibition - 0.8424 84.24%
CYP2D6 inhibition - 0.9306 93.06%
CYP1A2 inhibition - 0.9335 93.35%
CYP2C8 inhibition + 0.7564 75.64%
CYP inhibitory promiscuity - 0.9241 92.41%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.6093 60.93%
Eye corrosion - 0.9887 98.87%
Eye irritation - 0.8972 89.72%
Skin irritation - 0.7752 77.52%
Skin corrosion - 0.9336 93.36%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3717 37.17%
Micronuclear + 0.8600 86.00%
Hepatotoxicity - 0.5715 57.15%
skin sensitisation - 0.8816 88.16%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity - 0.6512 65.12%
Acute Oral Toxicity (c) III 0.6109 61.09%
Estrogen receptor binding + 0.7175 71.75%
Androgen receptor binding + 0.6854 68.54%
Thyroid receptor binding + 0.5970 59.70%
Glucocorticoid receptor binding + 0.5948 59.48%
Aromatase binding + 0.6904 69.04%
PPAR gamma + 0.7217 72.17%
Honey bee toxicity - 0.6912 69.12%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5514 55.14%
Fish aquatic toxicity - 0.4415 44.15%

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
CHEMBL2581 P07339 Cathepsin D 99.80% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.68% 96.09%
CHEMBL4040 P28482 MAP kinase ERK2 98.59% 83.82%
CHEMBL4801 P29466 Caspase-1 97.45% 96.85%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 97.29% 98.33%
CHEMBL236 P41143 Delta opioid receptor 96.92% 99.35%
CHEMBL5103 Q969S8 Histone deacetylase 10 96.76% 90.08%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 96.66% 97.23%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.09% 94.45%
CHEMBL4588 P22894 Matrix metalloproteinase 8 95.96% 94.66%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 95.00% 97.64%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 94.84% 90.71%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 94.46% 88.42%
CHEMBL4979 P13866 Sodium/glucose cotransporter 1 94.00% 98.24%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 93.89% 95.00%
CHEMBL233 P35372 Mu opioid receptor 93.75% 97.93%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 93.36% 96.47%
CHEMBL213 P08588 Beta-1 adrenergic receptor 93.02% 95.56%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 92.76% 92.29%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.87% 97.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.76% 91.11%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 91.74% 96.90%
CHEMBL3359 P21462 Formyl peptide receptor 1 91.57% 93.56%
CHEMBL2514 O95665 Neurotensin receptor 2 91.49% 100.00%
CHEMBL4302 P08183 P-glycoprotein 1 91.25% 92.98%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.56% 99.17%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 90.09% 96.25%
CHEMBL333 P08253 Matrix metalloproteinase-2 89.26% 96.31%
CHEMBL261 P00915 Carbonic anhydrase I 89.07% 96.76%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.45% 99.23%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 88.26% 93.03%
CHEMBL217 P14416 Dopamine D2 receptor 87.98% 95.62%
CHEMBL1255126 O15151 Protein Mdm4 87.53% 90.20%
CHEMBL5028 O14672 ADAM10 87.24% 97.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.74% 95.89%
CHEMBL1075317 P61964 WD repeat-containing protein 5 85.55% 96.33%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.15% 100.00%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 84.94% 93.10%
CHEMBL3310 Q96DB2 Histone deacetylase 11 84.14% 88.56%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.86% 95.50%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 83.64% 85.14%
CHEMBL3784 Q09472 Histone acetyltransferase p300 83.46% 93.33%
CHEMBL4296 Q15858 Sodium channel protein type IX alpha subunit 83.21% 96.11%
CHEMBL2094135 Q96BI3 Gamma-secretase 83.09% 98.05%
CHEMBL340 P08684 Cytochrome P450 3A4 82.19% 91.19%
CHEMBL4816 Q9Y243 Serine/threonine-protein kinase AKT3 82.19% 96.28%
CHEMBL4018 P49146 Neuropeptide Y receptor type 2 82.12% 98.94%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 82.11% 96.21%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.72% 95.56%
CHEMBL1907589 P17787 Neuronal acetylcholine receptor; alpha4/beta2 81.69% 94.55%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 81.36% 90.24%
CHEMBL2413 P32246 C-C chemokine receptor type 1 80.83% 89.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.60% 89.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.53% 93.00%
CHEMBL4101 P17612 cAMP-dependent protein kinase alpha-catalytic subunit 80.50% 82.86%
CHEMBL221 P23219 Cyclooxygenase-1 80.18% 90.17%

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 145720649
LOTUS LTS0031739
wikiData Q103816909