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(2S,8S,11S,15S,22S,25R,26R)-8,15-dibenzyl-26-methyl-22-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),14(30),18,21(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 a9e13b51-caf2-4bdf-b57c-7e311e978b8e
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
IUPAC Name (2S,8S,11S,15S,22S,25R,26R)-8,15-dibenzyl-26-methyl-22-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),14(30),18,21(29)-tetraene-7,10,17,24-tetrone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C38H43N7O5S2/c1-21(2)30-37-42-28(20-52-37)32(46)39-25(17-23-11-6-4-7-12-23)36-41-27(19-51-36)33(47)40-26(18-24-13-8-5-9-14-24)38(49)45-16-10-15-29(45)35-44-31(22(3)50-35)34(48)43-30/h4-9,11-14,20-22,25-27,29-31H,10,15-19H2,1-3H3,(H,39,46)(H,40,47)(H,43,48)/t22-,25+,26+,27-,29+,30+,31-/m1/s1
InChI Key GMPIMZLBAUBSDO-RWWORIPCSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C38H43N7O5S2
Molecular Weight 741.90 g/mol
Exact Mass 741.27670984 g/mol
Topological Polar Surface Area (TPSA) 208.00 Ų
XlogP 4.80
Atomic LogP (AlogP) 3.73
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 (2S,8S,11S,15S,22S,25R,26R)-8,15-dibenzyl-26-methyl-22-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),14(30),18,21(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 + 0.7568 75.68%
Caco-2 - 0.8568 85.68%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.5000 50.00%
OATP2B1 inhibitior + 0.5693 56.93%
OATP1B1 inhibitior + 0.8445 84.45%
OATP1B3 inhibitior + 0.9277 92.77%
MATE1 inhibitior - 0.7400 74.00%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior + 0.9827 98.27%
P-glycoprotein inhibitior + 0.8142 81.42%
P-glycoprotein substrate + 0.7833 78.33%
CYP3A4 substrate + 0.6947 69.47%
CYP2C9 substrate - 0.7799 77.99%
CYP2D6 substrate - 0.8560 85.60%
CYP3A4 inhibition + 0.8191 81.91%
CYP2C9 inhibition - 0.6752 67.52%
CYP2C19 inhibition + 0.5469 54.69%
CYP2D6 inhibition - 0.8350 83.50%
CYP1A2 inhibition - 0.8041 80.41%
CYP2C8 inhibition + 0.6588 65.88%
CYP inhibitory promiscuity - 0.6190 61.90%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.5980 59.80%
Eye corrosion - 0.9889 98.89%
Eye irritation - 0.9337 93.37%
Skin irritation - 0.7772 77.72%
Skin corrosion - 0.9287 92.87%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6652 66.52%
Micronuclear + 0.7700 77.00%
Hepatotoxicity + 0.5409 54.09%
skin sensitisation - 0.8596 85.96%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.8088 80.88%
Acute Oral Toxicity (c) III 0.6396 63.96%
Estrogen receptor binding + 0.8144 81.44%
Androgen receptor binding + 0.7449 74.49%
Thyroid receptor binding + 0.5992 59.92%
Glucocorticoid receptor binding + 0.6389 63.89%
Aromatase binding + 0.6164 61.64%
PPAR gamma + 0.7770 77.70%
Honey bee toxicity - 0.7711 77.11%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.9414 94.14%

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 99.27% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.26% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.82% 96.09%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 95.41% 97.64%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 94.88% 93.03%
CHEMBL5103 Q969S8 Histone deacetylase 10 94.08% 90.08%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.53% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.77% 99.23%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.67% 86.33%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 90.46% 82.38%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.09% 94.45%
CHEMBL3524 P56524 Histone deacetylase 4 90.09% 92.97%
CHEMBL221 P23219 Cyclooxygenase-1 89.78% 90.17%
CHEMBL3384 Q16512 Protein kinase N1 89.40% 80.71%
CHEMBL5203 P33316 dUTP pyrophosphatase 89.20% 99.18%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 88.60% 93.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.12% 95.89%
CHEMBL1978 P11511 Cytochrome P450 19A1 84.02% 91.76%
CHEMBL1949 P62937 Cyclophilin A 83.44% 98.57%
CHEMBL3401 O75469 Pregnane X receptor 82.27% 94.73%
CHEMBL6007 O75762 Transient receptor potential cation channel subfamily A member 1 82.12% 92.17%
CHEMBL261 P00915 Carbonic anhydrase I 81.52% 96.76%
CHEMBL2243 O00519 Anandamide amidohydrolase 80.92% 97.53%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.76% 97.09%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 80.47% 98.33%
CHEMBL4447 Q9Y337 Kallikrein 5 80.40% 87.50%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.35% 94.00%

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 163035302
LOTUS LTS0177015
wikiData Q105012053