PlantaeDB Logo
Login Sign-up

(2R,5S,8S,14S,17S,20R)-14-benzyl-5-[(1S)-1-(2-methylbut-3-en-2-yloxy)ethyl]-2,17-di(propan-2-yl)-22-thia-3,6,12,15,18,23-hexazatricyclo[18.2.1.08,12]tricos-1(23)-ene-4,7,13,16,19-pentone

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 f1d0a63f-91f1-4d78-8889-592d0a18c68f
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
IUPAC Name (2R,5S,8S,14S,17S,20R)-14-benzyl-5-[(1S)-1-(2-methylbut-3-en-2-yloxy)ethyl]-2,17-di(propan-2-yl)-22-thia-3,6,12,15,18,23-hexazatricyclo[18.2.1.08,12]tricos-1(23)-ene-4,7,13,16,19-pentone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C36H52N6O6S/c1-9-36(7,8)48-22(6)29-33(46)40-28(21(4)5)34-38-25(19-49-34)30(43)39-27(20(2)3)32(45)37-24(18-23-14-11-10-12-15-23)35(47)42-17-13-16-26(42)31(44)41-29/h9-12,14-15,20-22,24-29H,1,13,16-19H2,2-8H3,(H,37,45)(H,39,43)(H,40,46)(H,41,44)/t22-,24-,25-,26-,27-,28+,29-/m0/s1
InChI Key DXCFOKOBTQHBHK-KBSFFUMNSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C36H52N6O6S
Molecular Weight 696.90 g/mol
Exact Mass 696.36690457 g/mol
Topological Polar Surface Area (TPSA) 184.00 Ų
XlogP 4.10
Atomic LogP (AlogP) 2.37
H-Bond Acceptor 8
H-Bond Donor 4
Rotatable Bonds 8

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of (2R,5S,8S,14S,17S,20R)-14-benzyl-5-[(1S)-1-(2-methylbut-3-en-2-yloxy)ethyl]-2,17-di(propan-2-yl)-22-thia-3,6,12,15,18,23-hexazatricyclo[18.2.1.08,12]tricos-1(23)-ene-4,7,13,16,19-pentone

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6655 66.55%
Caco-2 - 0.8436 84.36%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.6443 64.43%
OATP2B1 inhibitior + 0.7075 70.75%
OATP1B1 inhibitior + 0.8652 86.52%
OATP1B3 inhibitior + 0.9345 93.45%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.9822 98.22%
P-glycoprotein inhibitior + 0.7814 78.14%
P-glycoprotein substrate + 0.7160 71.60%
CYP3A4 substrate + 0.6917 69.17%
CYP2C9 substrate - 0.6095 60.95%
CYP2D6 substrate - 0.8211 82.11%
CYP3A4 inhibition + 0.6633 66.33%
CYP2C9 inhibition - 0.7850 78.50%
CYP2C19 inhibition - 0.6515 65.15%
CYP2D6 inhibition - 0.8702 87.02%
CYP1A2 inhibition - 0.8202 82.02%
CYP2C8 inhibition + 0.6023 60.23%
CYP inhibitory promiscuity - 0.8463 84.63%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8400 84.00%
Carcinogenicity (trinary) Non-required 0.5926 59.26%
Eye corrosion - 0.9863 98.63%
Eye irritation - 0.9270 92.70%
Skin irritation - 0.7559 75.59%
Skin corrosion - 0.9150 91.50%
Ames mutagenesis - 0.7000 70.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3631 36.31%
Micronuclear + 0.7700 77.00%
Hepatotoxicity - 0.5111 51.11%
skin sensitisation - 0.8230 82.30%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.7566 75.66%
Acute Oral Toxicity (c) III 0.6030 60.30%
Estrogen receptor binding + 0.7846 78.46%
Androgen receptor binding + 0.6597 65.97%
Thyroid receptor binding + 0.5890 58.90%
Glucocorticoid receptor binding + 0.7036 70.36%
Aromatase binding + 0.6425 64.25%
PPAR gamma + 0.7810 78.10%
Honey bee toxicity - 0.7544 75.44%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.9780 97.80%

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 99.66% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.97% 94.45%
CHEMBL3524 P56524 Histone deacetylase 4 96.93% 92.97%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 96.53% 97.64%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.19% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.02% 95.56%
CHEMBL1902 P62942 FK506-binding protein 1A 95.36% 97.05%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.17% 85.14%
CHEMBL5103 Q969S8 Histone deacetylase 10 94.62% 90.08%
CHEMBL5608 Q16288 NT-3 growth factor receptor 93.62% 95.89%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 92.03% 82.38%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 91.08% 93.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.98% 97.09%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 90.49% 94.62%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 90.28% 94.23%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.31% 86.33%
CHEMBL5203 P33316 dUTP pyrophosphatase 87.72% 99.18%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 85.22% 93.03%
CHEMBL253 P34972 Cannabinoid CB2 receptor 84.24% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 84.12% 91.11%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.05% 97.14%
CHEMBL284 P27487 Dipeptidyl peptidase IV 82.29% 95.69%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.34% 95.89%
CHEMBL1907 P15144 Aminopeptidase N 80.87% 93.31%
CHEMBL264 Q9Y5N1 Histamine H3 receptor 80.40% 91.43%

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 162944046
LOTUS LTS0068351
wikiData Q104990930