PlantaeDB Logo
Login Sign-up

Enduspeptide C

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 1957616f-61b7-4b7b-bbbb-23d1198eaf04
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name N-[(3S,9S,12S,15S,18S,19S,22S,25S,28S)-15-benzyl-22-[(4-hydroxyphenyl)methyl]-19,23-dimethyl-12,25-bis(2-methylpropyl)-2,8,11,14,17,21,24,27-octaoxo-9-propan-2-yl-20-oxa-1,7,10,13,16,23,26-heptazatricyclo[26.3.0.03,7]hentriacontan-18-yl]butanamide
SMILES (Canonical) CCCC(=O)NC1C(OC(=O)C(N(C(=O)C(NC(=O)C2CCCN2C(=O)C3CCCN3C(=O)C(NC(=O)C(NC(=O)C(NC1=O)CC4=CC=CC=C4)CC(C)C)C(C)C)CC(C)C)C)CC5=CC=C(C=C5)O)C
SMILES (Isomeric) CCCC(=O)N[C@H]1[C@@H](OC(=O)[C@@H](N(C(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)CC4=CC=CC=C4)CC(C)C)C(C)C)CC(C)C)C)CC5=CC=C(C=C5)O)C
InChI InChI=1S/C54H78N8O11/c1-10-16-44(64)58-46-34(8)73-54(72)43(30-36-21-23-37(63)24-22-36)60(9)51(69)40(28-32(4)5)57-49(67)41-19-14-25-61(41)52(70)42-20-15-26-62(42)53(71)45(33(6)7)59-48(66)38(27-31(2)3)55-47(65)39(56-50(46)68)29-35-17-12-11-13-18-35/h11-13,17-18,21-24,31-34,38-43,45-46,63H,10,14-16,19-20,25-30H2,1-9H3,(H,55,65)(H,56,68)(H,57,67)(H,58,64)(H,59,66)/t34-,38-,39-,40-,41-,42-,43-,45-,46-/m0/s1
InChI Key BZKVLXJVWLMVID-FPOFEUNNSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C54H78N8O11
Molecular Weight 1015.20 g/mol
Exact Mass 1014.57900533 g/mol
Topological Polar Surface Area (TPSA) 253.00 Ų
XlogP 6.00
Atomic LogP (AlogP) 2.90
H-Bond Acceptor 11
H-Bond Donor 6
Rotatable Bonds 12

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of Enduspeptide C

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6127 61.27%
Caco-2 - 0.8645 86.45%
Blood Brain Barrier - 0.9750 97.50%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.4094 40.94%
OATP2B1 inhibitior - 0.5712 57.12%
OATP1B1 inhibitior + 0.8125 81.25%
OATP1B3 inhibitior + 0.9057 90.57%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9482 94.82%
P-glycoprotein inhibitior + 0.7548 75.48%
P-glycoprotein substrate + 0.9034 90.34%
CYP3A4 substrate + 0.7088 70.88%
CYP2C9 substrate - 0.6012 60.12%
CYP2D6 substrate - 0.8077 80.77%
CYP3A4 inhibition - 0.6214 62.14%
CYP2C9 inhibition - 0.8623 86.23%
CYP2C19 inhibition - 0.8512 85.12%
CYP2D6 inhibition - 0.8477 84.77%
CYP1A2 inhibition - 0.9688 96.88%
CYP2C8 inhibition + 0.7288 72.88%
CYP inhibitory promiscuity - 0.9557 95.57%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Non-required 0.6088 60.88%
Eye corrosion - 0.9908 99.08%
Eye irritation - 0.9047 90.47%
Skin irritation - 0.7980 79.80%
Skin corrosion - 0.9327 93.27%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6458 64.58%
Micronuclear + 0.8500 85.00%
Hepatotoxicity + 0.7000 70.00%
skin sensitisation - 0.9003 90.03%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.7940 79.40%
Acute Oral Toxicity (c) III 0.6509 65.09%
Estrogen receptor binding + 0.8144 81.44%
Androgen receptor binding + 0.7224 72.24%
Thyroid receptor binding + 0.5968 59.68%
Glucocorticoid receptor binding + 0.6664 66.64%
Aromatase binding + 0.5887 58.87%
PPAR gamma + 0.8100 81.00%
Honey bee toxicity - 0.7627 76.27%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.6300 63.00%
Fish aquatic toxicity + 0.9778 97.78%

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 99.94% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.89% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.00% 96.09%
CHEMBL5103 Q969S8 Histone deacetylase 10 96.10% 90.08%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.92% 95.56%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 95.54% 97.64%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 93.99% 82.38%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 93.46% 90.93%
CHEMBL333 P08253 Matrix metalloproteinase-2 91.38% 96.31%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.64% 99.23%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.55% 91.11%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.45% 99.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.84% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.66% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.59% 89.00%
CHEMBL2535 P11166 Glucose transporter 85.80% 98.75%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 85.43% 95.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.18% 97.14%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.94% 93.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.87% 97.09%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.71% 93.56%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 81.48% 93.03%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.42% 90.71%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.23% 95.89%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 81.05% 95.34%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 80.73% 92.67%
CHEMBL3524 P56524 Histone deacetylase 4 80.16% 92.97%

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 139590179
LOTUS LTS0196007
wikiData Q104950514