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2-Benzyl-11,26-bis(2-methylsulfinylethyl)-31-thia-3,9,12,18,24,27,32-heptazapentacyclo[27.2.1.05,9.014,18.020,24]dotriaconta-1(32),29-diene-4,10,13,19,25,28-hexone

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 d7334e1c-48fe-4a0b-b0b9-94e64244f9eb
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name 2-benzyl-11,26-bis(2-methylsulfinylethyl)-31-thia-3,9,12,18,24,27,32-heptazapentacyclo[27.2.1.05,9.014,18.020,24]dotriaconta-1(32),29-diene-4,10,13,19,25,28-hexone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C37H49N7O8S3/c1-54(51)19-14-24-36(49)44-18-8-13-30(44)37(50)43-17-7-12-29(43)32(46)39-25(15-20-55(2)52)35(48)42-16-6-11-28(42)33(47)40-26(21-23-9-4-3-5-10-23)34-41-27(22-53-34)31(45)38-24/h3-5,9-10,22,24-26,28-30H,6-8,11-21H2,1-2H3,(H,38,45)(H,39,46)(H,40,47)
InChI Key RCWNHOHQQLVKBJ-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C37H49N7O8S3
Molecular Weight 816.00 g/mol
Exact Mass 815.28047507 g/mol
Topological Polar Surface Area (TPSA) 262.00 Ų
XlogP 0.00
Atomic LogP (AlogP) 0.65
H-Bond Acceptor 10
H-Bond Donor 3
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-Benzyl-11,26-bis(2-methylsulfinylethyl)-31-thia-3,9,12,18,24,27,32-heptazapentacyclo[27.2.1.05,9.014,18.020,24]dotriaconta-1(32),29-diene-4,10,13,19,25,28-hexone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8745 87.45%
Caco-2 - 0.8644 86.44%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability + 0.5286 52.86%
Subcellular localzation Lysosomes 0.4851 48.51%
OATP2B1 inhibitior - 0.5752 57.52%
OATP1B1 inhibitior + 0.8826 88.26%
OATP1B3 inhibitior + 0.9331 93.31%
MATE1 inhibitior - 0.7800 78.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.9766 97.66%
P-glycoprotein inhibitior + 0.7780 77.80%
P-glycoprotein substrate + 0.7011 70.11%
CYP3A4 substrate + 0.6431 64.31%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8371 83.71%
CYP3A4 inhibition - 0.9196 91.96%
CYP2C9 inhibition - 0.7487 74.87%
CYP2C19 inhibition - 0.8036 80.36%
CYP2D6 inhibition - 0.9019 90.19%
CYP1A2 inhibition - 0.8811 88.11%
CYP2C8 inhibition + 0.6428 64.28%
CYP inhibitory promiscuity - 0.9585 95.85%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.6500 65.00%
Carcinogenicity (trinary) Non-required 0.6400 64.00%
Eye corrosion - 0.9846 98.46%
Eye irritation - 0.9171 91.71%
Skin irritation - 0.7572 75.72%
Skin corrosion - 0.9178 91.78%
Ames mutagenesis - 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6645 66.45%
Micronuclear + 0.8100 81.00%
Hepatotoxicity - 0.5116 51.16%
skin sensitisation - 0.8462 84.62%
Respiratory toxicity + 0.9222 92.22%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity - 0.6337 63.37%
Acute Oral Toxicity (c) III 0.6161 61.61%
Estrogen receptor binding + 0.7943 79.43%
Androgen receptor binding + 0.7153 71.53%
Thyroid receptor binding + 0.5520 55.20%
Glucocorticoid receptor binding + 0.5451 54.51%
Aromatase binding + 0.5661 56.61%
PPAR gamma + 0.7006 70.06%
Honey bee toxicity - 0.8755 87.55%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5300 53.00%
Fish aquatic toxicity + 0.9024 90.24%

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 99.26% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.36% 96.09%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 96.94% 97.64%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 96.87% 93.03%
CHEMBL3524 P56524 Histone deacetylase 4 96.22% 92.97%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.55% 85.14%
CHEMBL1978 P11511 Cytochrome P450 19A1 92.43% 91.76%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.81% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.77% 95.56%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 90.89% 82.38%
CHEMBL221 P23219 Cyclooxygenase-1 90.03% 90.17%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 89.77% 93.00%
CHEMBL4447 Q9Y337 Kallikrein 5 89.69% 87.50%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.16% 99.23%
CHEMBL5103 Q969S8 Histone deacetylase 10 87.75% 90.08%
CHEMBL3384 Q16512 Protein kinase N1 86.73% 80.71%
CHEMBL1902 P62942 FK506-binding protein 1A 86.31% 97.05%
CHEMBL3202 P48147 Prolyl endopeptidase 84.67% 90.65%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 81.98% 82.69%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.92% 94.45%
CHEMBL6007 O75762 Transient receptor potential cation channel subfamily A member 1 81.77% 92.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.66% 95.89%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 80.64% 96.67%

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 5682
LOTUS LTS0012952
wikiData Q105234032