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(2S,8R,11R,15S,18R,22S,25S,26R)-8-benzyl-15-[(2S)-butan-2-yl]-22-[(2R)-butan-2-yl]-26-methyl-27-oxa-13,20-dithia-6,9,16,23,28,29,30-heptazapentacyclo[23.2.1.111,14.118,21.02,6]triaconta-1(28),14(30),21(29)-triene-7,10,17,24-tetrone

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 286fa8ab-b6a9-4856-a0e8-9563f5f84ab0
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
IUPAC Name (2S,8R,11R,15S,18R,22S,25S,26R)-8-benzyl-15-[(2S)-butan-2-yl]-22-[(2R)-butan-2-yl]-26-methyl-27-oxa-13,20-dithia-6,9,16,23,28,29,30-heptazapentacyclo[23.2.1.111,14.118,21.02,6]triaconta-1(28),14(30),21(29)-triene-7,10,17,24-tetrone
SMILES (Canonical) CCC(C)C1C2=NC(CS2)C(=O)NC(C(=O)N3CCCC3C4=NC(C(O4)C)C(=O)NC(C5=NC(CS5)C(=O)N1)C(C)CC)CC6=CC=CC=C6
SMILES (Isomeric) CC[C@H](C)[C@H]1C2=N[C@@H](CS2)C(=O)N[C@@H](C(=O)N3CCC[C@H]3C4=N[C@@H]([C@H](O4)C)C(=O)N[C@H](C5=N[C@@H](CS5)C(=O)N1)[C@H](C)CC)CC6=CC=CC=C6
InChI InChI=1S/C36H49N7O5S2/c1-6-19(3)27-34-38-24(17-49-34)30(44)37-23(16-22-12-9-8-10-13-22)36(47)43-15-11-14-26(43)33-42-29(21(5)48-33)32(46)41-28(20(4)7-2)35-39-25(18-50-35)31(45)40-27/h8-10,12-13,19-21,23-29H,6-7,11,14-18H2,1-5H3,(H,37,44)(H,40,45)(H,41,46)/t19-,20+,21+,23+,24-,25-,26-,27-,28-,29-/m0/s1
InChI Key JMDXIJWOYKHTDI-BGLKYYNOSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C36H49N7O5S2
Molecular Weight 724.00 g/mol
Exact Mass 723.32366004 g/mol
Topological Polar Surface Area (TPSA) 205.00 Ų
XlogP 4.50
Atomic LogP (AlogP) 2.99
H-Bond Acceptor 10
H-Bond Donor 3
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S,8R,11R,15S,18R,22S,25S,26R)-8-benzyl-15-[(2S)-butan-2-yl]-22-[(2R)-butan-2-yl]-26-methyl-27-oxa-13,20-dithia-6,9,16,23,28,29,30-heptazapentacyclo[23.2.1.111,14.118,21.02,6]triaconta-1(28),14(30),21(29)-triene-7,10,17,24-tetrone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8189 81.89%
Caco-2 - 0.8421 84.21%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Lysosomes 0.4569 45.69%
OATP2B1 inhibitior + 0.5691 56.91%
OATP1B1 inhibitior + 0.8494 84.94%
OATP1B3 inhibitior + 0.9326 93.26%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.9213 92.13%
P-glycoprotein inhibitior + 0.7861 78.61%
P-glycoprotein substrate + 0.7393 73.93%
CYP3A4 substrate + 0.6604 66.04%
CYP2C9 substrate + 0.5814 58.14%
CYP2D6 substrate - 0.8027 80.27%
CYP3A4 inhibition + 0.6150 61.50%
CYP2C9 inhibition - 0.7721 77.21%
CYP2C19 inhibition - 0.6611 66.11%
CYP2D6 inhibition - 0.8230 82.30%
CYP1A2 inhibition - 0.8067 80.67%
CYP2C8 inhibition + 0.4874 48.74%
CYP inhibitory promiscuity - 0.8493 84.93%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8600 86.00%
Carcinogenicity (trinary) Non-required 0.6207 62.07%
Eye corrosion - 0.9884 98.84%
Eye irritation - 0.9311 93.11%
Skin irritation - 0.7678 76.78%
Skin corrosion - 0.9202 92.02%
Ames mutagenesis - 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4146 41.46%
Micronuclear + 0.7500 75.00%
Hepatotoxicity + 0.5767 57.67%
skin sensitisation - 0.8480 84.80%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.7112 71.12%
Acute Oral Toxicity (c) III 0.6289 62.89%
Estrogen receptor binding + 0.7822 78.22%
Androgen receptor binding + 0.7047 70.47%
Thyroid receptor binding + 0.5862 58.62%
Glucocorticoid receptor binding + 0.6462 64.62%
Aromatase binding + 0.6445 64.45%
PPAR gamma + 0.7411 74.11%
Honey bee toxicity - 0.8005 80.05%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.9292 92.92%

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
CHEMBL2581 P07339 Cathepsin D 99.55% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.08% 96.09%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 95.80% 97.64%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.78% 95.56%
CHEMBL221 P23219 Cyclooxygenase-1 94.70% 90.17%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.28% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.83% 94.45%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 91.73% 82.38%
CHEMBL5103 Q969S8 Histone deacetylase 10 91.02% 90.08%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.36% 95.89%
CHEMBL5203 P33316 dUTP pyrophosphatase 89.96% 99.18%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.92% 86.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.98% 99.23%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.11% 97.09%
CHEMBL333 P08253 Matrix metalloproteinase-2 84.37% 96.31%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.15% 93.00%
CHEMBL1902 P62942 FK506-binding protein 1A 81.29% 97.05%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.45% 97.14%
CHEMBL4616 Q92847 Ghrelin receptor 80.37% 92.00%
CHEMBL4523377 Q86WV6 Stimulator of interferon genes protein 80.10% 95.48%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 163039119
LOTUS LTS0129597
wikiData Q105131302