PlantaeDB Logo
Login Sign-up

cyclo[DL-N(Me)Ala-Gly-DL-Val-DL-N(Me)Ser-DL-N(Me)xiIle-DL-Ser-DL-Val-DL-N(Me)Phe-Gly-DL-Val-DL-N(Me)xiThr-DL-Val-DL-N(Me)xiThr-DL-Val]

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 94099c23-1692-470d-90c8-1d03dc755a20
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
IUPAC Name 33-benzyl-42-butan-2-yl-18,24-bis(1-hydroxyethyl)-3,39-bis(hydroxymethyl)-1,4,12,13,19,25,34-heptamethyl-6,15,21,27,36-penta(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31,34,37,40-tetradecazacyclodotetracontane-2,5,8,11,14,17,20,23,26,29,32,35,38,41-tetradecone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C67H112N14O18/c1-22-38(12)53-59(91)70-43(31-82)57(89)73-51(36(8)9)65(97)77(17)44(28-42-26-24-23-25-27-42)58(90)69-30-47(87)72-49(34(4)5)66(98)80(20)54(40(14)84)61(93)75-52(37(10)11)67(99)81(21)55(41(15)85)60(92)74-50(35(6)7)63(95)76(16)39(13)56(88)68-29-46(86)71-48(33(2)3)64(96)78(18)45(32-83)62(94)79(53)19/h23-27,33-41,43-45,48-55,82-85H,22,28-32H2,1-21H3,(H,68,88)(H,69,90)(H,70,91)(H,71,86)(H,72,87)(H,73,89)(H,74,92)(H,75,93)
InChI Key ICVVLVATMXICEO-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C67H112N14O18
Molecular Weight 1401.70 g/mol
Exact Mass 1400.82790278 g/mol
Topological Polar Surface Area (TPSA) 436.00 Ų
XlogP 3.30
Atomic LogP (AlogP) -3.56
H-Bond Acceptor 18
H-Bond Donor 12
Rotatable Bonds 13

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of cyclo[DL-N(Me)Ala-Gly-DL-Val-DL-N(Me)Ser-DL-N(Me)xiIle-DL-Ser-DL-Val-DL-N(Me)Phe-Gly-DL-Val-DL-N(Me)xiThr-DL-Val-DL-N(Me)xiThr-DL-Val]

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7387 73.87%
Caco-2 - 0.8598 85.98%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.5128 51.28%
OATP2B1 inhibitior - 0.8590 85.90%
OATP1B1 inhibitior + 0.8334 83.34%
OATP1B3 inhibitior + 0.8236 82.36%
MATE1 inhibitior - 0.9812 98.12%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9767 97.67%
P-glycoprotein inhibitior + 0.7419 74.19%
P-glycoprotein substrate + 0.8187 81.87%
CYP3A4 substrate + 0.6637 66.37%
CYP2C9 substrate - 0.6012 60.12%
CYP2D6 substrate - 0.8171 81.71%
CYP3A4 inhibition - 0.5968 59.68%
CYP2C9 inhibition - 0.8824 88.24%
CYP2C19 inhibition - 0.8614 86.14%
CYP2D6 inhibition - 0.9066 90.66%
CYP1A2 inhibition - 0.9289 92.89%
CYP2C8 inhibition + 0.5657 56.57%
CYP inhibitory promiscuity - 0.9905 99.05%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.6900 69.00%
Carcinogenicity (trinary) Non-required 0.6272 62.72%
Eye corrosion - 0.9890 98.90%
Eye irritation - 0.8963 89.63%
Skin irritation - 0.7699 76.99%
Skin corrosion - 0.9287 92.87%
Ames mutagenesis - 0.7137 71.37%
Human Ether-a-go-go-Related Gene inhibition + 0.7193 71.93%
Micronuclear + 0.7900 79.00%
Hepatotoxicity + 0.5588 55.88%
skin sensitisation - 0.8710 87.10%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity - 0.8264 82.64%
Acute Oral Toxicity (c) III 0.6978 69.78%
Estrogen receptor binding + 0.7280 72.80%
Androgen receptor binding + 0.7271 72.71%
Thyroid receptor binding + 0.6542 65.42%
Glucocorticoid receptor binding + 0.7296 72.96%
Aromatase binding + 0.6559 65.59%
PPAR gamma + 0.8071 80.71%
Honey bee toxicity - 0.8164 81.64%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6500 65.00%
Fish aquatic toxicity - 0.6089 60.89%

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 99.76% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.51% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.10% 95.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.56% 97.25%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.55% 86.33%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 89.59% 97.64%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.38% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.24% 85.14%
CHEMBL4071 P08311 Cathepsin G 88.76% 94.64%
CHEMBL5103 Q969S8 Histone deacetylase 10 87.83% 90.08%
CHEMBL4208 P20618 Proteasome component C5 87.30% 90.00%
CHEMBL1949 P62937 Cyclophilin A 87.21% 98.57%
CHEMBL3401 O75469 Pregnane X receptor 86.19% 94.73%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 85.97% 93.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 85.45% 91.11%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.86% 97.14%
CHEMBL1907598 P05106 Integrin alpha-V/beta-3 83.88% 95.71%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 83.86% 92.67%
CHEMBL221 P23219 Cyclooxygenase-1 82.11% 90.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.70% 95.89%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 80.28% 82.38%
CHEMBL226 P30542 Adenosine A1 receptor 80.25% 95.93%

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 75996013
LOTUS LTS0056828
wikiData Q104168652