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(4S,11S,15S,18S)-4-[(2S)-butan-2-yl]-7,18-dimethyl-11-propan-2-yl-6,13-dioxa-20-thia-3,10,17,22,23,24-hexazatetracyclo[17.2.1.15,8.112,15]tetracosa-1(21),5(24),7,12(23),19(22)-pentaene-2,9,16-trione

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

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Internal ID 5fabc8cd-fd99-4165-9f82-22c7a1700a14
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
IUPAC Name (4S,11S,15S,18S)-4-[(2S)-butan-2-yl]-7,18-dimethyl-11-propan-2-yl-6,13-dioxa-20-thia-3,10,17,22,23,24-hexazatetracyclo[17.2.1.15,8.112,15]tetracosa-1(21),5(24),7,12(23),19(22)-pentaene-2,9,16-trione
SMILES (Canonical) CCC(C)C1C2=NC(=C(O2)C)C(=O)NC(C3=NC(CO3)C(=O)NC(C4=NC(=CS4)C(=O)N1)C)C(C)C
SMILES (Isomeric) CC[C@H](C)[C@H]1C2=NC(=C(O2)C)C(=O)N[C@H](C3=N[C@@H](CO3)C(=O)N[C@H](C4=NC(=CS4)C(=O)N1)C)C(C)C
InChI InChI=1S/C24H32N6O5S/c1-7-11(4)17-23-30-18(13(6)35-23)21(33)28-16(10(2)3)22-26-14(8-34-22)19(31)25-12(5)24-27-15(9-36-24)20(32)29-17/h9-12,14,16-17H,7-8H2,1-6H3,(H,25,31)(H,28,33)(H,29,32)/t11-,12-,14-,16-,17-/m0/s1
InChI Key RENDPYCTOXQSHL-FGBNXSKPSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C24H32N6O5S
Molecular Weight 516.60 g/mol
Exact Mass 516.21548932 g/mol
Topological Polar Surface Area (TPSA) 176.00 Ų
XlogP 2.80
Atomic LogP (AlogP) 2.70
H-Bond Acceptor 9
H-Bond Donor 3
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (4S,11S,15S,18S)-4-[(2S)-butan-2-yl]-7,18-dimethyl-11-propan-2-yl-6,13-dioxa-20-thia-3,10,17,22,23,24-hexazatetracyclo[17.2.1.15,8.112,15]tetracosa-1(21),5(24),7,12(23),19(22)-pentaene-2,9,16-trione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9372 93.72%
Caco-2 - 0.7020 70.20%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.5104 51.04%
OATP2B1 inhibitior - 0.7182 71.82%
OATP1B1 inhibitior + 0.8749 87.49%
OATP1B3 inhibitior + 0.9346 93.46%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.6505 65.05%
P-glycoprotein inhibitior + 0.6765 67.65%
P-glycoprotein substrate + 0.6597 65.97%
CYP3A4 substrate + 0.6246 62.46%
CYP2C9 substrate - 0.6029 60.29%
CYP2D6 substrate - 0.8863 88.63%
CYP3A4 inhibition - 0.8057 80.57%
CYP2C9 inhibition - 0.6878 68.78%
CYP2C19 inhibition - 0.7084 70.84%
CYP2D6 inhibition - 0.8831 88.31%
CYP1A2 inhibition - 0.5863 58.63%
CYP2C8 inhibition + 0.5943 59.43%
CYP inhibitory promiscuity - 0.8632 86.32%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7443 74.43%
Carcinogenicity (trinary) Non-required 0.6252 62.52%
Eye corrosion - 0.9844 98.44%
Eye irritation - 0.9537 95.37%
Skin irritation - 0.7802 78.02%
Skin corrosion - 0.9272 92.72%
Ames mutagenesis + 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5000 50.00%
Micronuclear + 0.7300 73.00%
Hepatotoxicity + 0.5750 57.50%
skin sensitisation - 0.8341 83.41%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 0.6889 68.89%
Mitochondrial toxicity + 0.7250 72.50%
Nephrotoxicity - 0.8190 81.90%
Acute Oral Toxicity (c) III 0.6054 60.54%
Estrogen receptor binding + 0.6988 69.88%
Androgen receptor binding + 0.6758 67.58%
Thyroid receptor binding + 0.6654 66.54%
Glucocorticoid receptor binding + 0.7074 70.74%
Aromatase binding + 0.5632 56.32%
PPAR gamma + 0.6482 64.82%
Honey bee toxicity - 0.7733 77.33%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.8646 86.46%

Targets

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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
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 96.01% 89.34%
CHEMBL2581 P07339 Cathepsin D 94.80% 98.95%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 91.97% 94.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.19% 99.23%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 88.86% 95.17%
CHEMBL1937 Q92769 Histone deacetylase 2 88.20% 94.75%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.77% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.67% 97.09%
CHEMBL3401 O75469 Pregnane X receptor 87.62% 94.73%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 87.62% 93.00%
CHEMBL2850 P49840 Glycogen synthase kinase-3 alpha 87.54% 88.84%
CHEMBL230 P35354 Cyclooxygenase-2 87.51% 89.63%
CHEMBL1949 P62937 Cyclophilin A 86.74% 98.57%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.62% 97.25%
CHEMBL213 P08588 Beta-1 adrenergic receptor 86.15% 95.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.55% 90.71%
CHEMBL5103 Q969S8 Histone deacetylase 10 85.27% 90.08%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 85.15% 86.00%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 85.03% 93.65%
CHEMBL255 P29275 Adenosine A2b receptor 84.48% 98.59%
CHEMBL2243 O00519 Anandamide amidohydrolase 83.33% 97.53%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 83.22% 96.09%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 82.81% 96.67%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.81% 95.56%
CHEMBL2717 Q9HCR9 Phosphodiesterase 11A 82.69% 85.00%
CHEMBL3310 Q96DB2 Histone deacetylase 11 81.74% 88.56%
CHEMBL2996 Q05655 Protein kinase C delta 81.66% 97.79%
CHEMBL221 P23219 Cyclooxygenase-1 80.95% 90.17%
CHEMBL2094135 Q96BI3 Gamma-secretase 80.43% 98.05%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 80.36% 93.03%

Plants that contains it

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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

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PubChem 10098041
LOTUS LTS0117357
wikiData Q105234966