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8-Benzyl-22-butan-2-yl-26-methyl-15-propan-2-yl-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),11,14(30),21(29)-tetraene-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 590ccde5-c44b-4caf-86b1-3934afa79817
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
IUPAC Name 8-benzyl-22-butan-2-yl-26-methyl-15-propan-2-yl-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),11,14(30),21(29)-tetraene-7,10,17,24-tetrone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C35H45N7O5S2/c1-6-19(4)27-34-38-24(17-49-34)30(44)39-26(18(2)3)33-37-23(16-48-33)29(43)36-22(15-21-11-8-7-9-12-21)35(46)42-14-10-13-25(42)32-41-28(20(5)47-32)31(45)40-27/h7-9,11-12,16,18-20,22,24-28H,6,10,13-15,17H2,1-5H3,(H,36,43)(H,39,44)(H,40,45)
InChI Key YNBCKFJSPUOTNW-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C35H45N7O5S2
Molecular Weight 707.90 g/mol
Exact Mass 707.29235991 g/mol
Topological Polar Surface Area (TPSA) 208.00 Ų
XlogP 4.60
Atomic LogP (AlogP) 3.53
H-Bond Acceptor 10
H-Bond Donor 3
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 8-Benzyl-22-butan-2-yl-26-methyl-15-propan-2-yl-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),11,14(30),21(29)-tetraene-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 + 0.8430 84.30%
Caco-2 - 0.8479 84.79%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Lysosomes 0.4503 45.03%
OATP2B1 inhibitior + 0.5737 57.37%
OATP1B1 inhibitior + 0.8301 83.01%
OATP1B3 inhibitior + 0.9300 93.00%
MATE1 inhibitior - 0.7400 74.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.9439 94.39%
P-glycoprotein inhibitior + 0.7843 78.43%
P-glycoprotein substrate + 0.7887 78.87%
CYP3A4 substrate + 0.6980 69.80%
CYP2C9 substrate - 0.7799 77.99%
CYP2D6 substrate - 0.8560 85.60%
CYP3A4 inhibition + 0.6177 61.77%
CYP2C9 inhibition - 0.7432 74.32%
CYP2C19 inhibition - 0.5786 57.86%
CYP2D6 inhibition - 0.8467 84.67%
CYP1A2 inhibition - 0.7711 77.11%
CYP2C8 inhibition + 0.7058 70.58%
CYP inhibitory promiscuity - 0.7739 77.39%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8600 86.00%
Carcinogenicity (trinary) Non-required 0.6113 61.13%
Eye corrosion - 0.9875 98.75%
Eye irritation - 0.9349 93.49%
Skin irritation - 0.7703 77.03%
Skin corrosion - 0.9190 91.90%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4063 40.63%
Micronuclear + 0.7600 76.00%
Hepatotoxicity + 0.5534 55.34%
skin sensitisation - 0.8525 85.25%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity - 0.8299 82.99%
Acute Oral Toxicity (c) III 0.6287 62.87%
Estrogen receptor binding + 0.7717 77.17%
Androgen receptor binding + 0.7298 72.98%
Thyroid receptor binding + 0.5712 57.12%
Glucocorticoid receptor binding + 0.6528 65.28%
Aromatase binding + 0.6267 62.67%
PPAR gamma + 0.7378 73.78%
Honey bee toxicity - 0.7378 73.78%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.9598 95.98%

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 99.52% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.40% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 95.46% 90.17%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 95.39% 97.64%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 95.38% 93.03%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.95% 85.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.90% 86.33%
CHEMBL5103 Q969S8 Histone deacetylase 10 93.69% 90.08%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.09% 95.56%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 91.88% 82.38%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.73% 99.23%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.68% 94.45%
CHEMBL5203 P33316 dUTP pyrophosphatase 90.18% 99.18%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 89.44% 93.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.63% 95.89%
CHEMBL1978 P11511 Cytochrome P450 19A1 84.45% 91.76%
CHEMBL3384 Q16512 Protein kinase N1 83.41% 80.71%
CHEMBL3401 O75469 Pregnane X receptor 82.94% 94.73%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.74% 97.09%
CHEMBL4447 Q9Y337 Kallikrein 5 82.34% 87.50%
CHEMBL2243 O00519 Anandamide amidohydrolase 82.11% 97.53%
CHEMBL1949 P62937 Cyclophilin A 81.92% 98.57%
CHEMBL3524 P56524 Histone deacetylase 4 80.45% 92.97%
CHEMBL6007 O75762 Transient receptor potential cation channel subfamily A member 1 80.38% 92.17%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.16% 90.71%

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 73799612
LOTUS LTS0229109
wikiData Q105350861