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(2S,8S,15S,18R,22S,25S,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),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 b7909268-0b27-419e-a887-521727e201ee
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
IUPAC Name (2S,8S,15S,18R,22S,25S,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),11,14(30),21(29)-tetraene-7,10,17,24-tetrone
SMILES (Canonical) CC1C2C(=O)NC(C3=NC(CS3)C(=O)NC(C4=NC(=CS4)C(=O)NC(C(=O)N5CCCC5C(=N2)O1)CC6=CC=CC=C6)CC7=CC=CC=C7)C(C)C
SMILES (Isomeric) C[C@@H]1[C@H]2C(=O)N[C@H](C3=N[C@@H](CS3)C(=O)N[C@H](C4=NC(=CS4)C(=O)N[C@H](C(=O)N5CCC[C@H]5C(=N2)O1)CC6=CC=CC=C6)CC7=CC=CC=C7)C(C)C
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/h4-9,11-14,19,21-22,25-26,28-31H,10,15-18,20H2,1-3H3,(H,39,46)(H,40,47)(H,43,48)/t22-,25+,26+,28+,29+,30+,31+/m1/s1
InChI Key HKYACNDBJBTRBK-RZNMBMNJSA-N
Popularity 1 reference 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,15S,18R,22S,25S,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),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 + 0.7568 75.68%
Caco-2 - 0.8679 86.79%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.5000 50.00%
OATP2B1 inhibitior + 0.5704 57.04%
OATP1B1 inhibitior + 0.8497 84.97%
OATP1B3 inhibitior + 0.9277 92.77%
MATE1 inhibitior - 0.7400 74.00%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior + 0.9862 98.62%
P-glycoprotein inhibitior + 0.8163 81.63%
P-glycoprotein substrate + 0.7682 76.82%
CYP3A4 substrate + 0.6912 69.12%
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 + 0.6630 66.30%
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 - 0.9345 93.45%
Skin irritation - 0.7772 77.72%
Skin corrosion - 0.9287 92.87%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3937 39.37%
Micronuclear + 0.7700 77.00%
Hepatotoxicity + 0.5409 54.09%
skin sensitisation - 0.8596 85.96%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.8526 85.26%
Acute Oral Toxicity (c) III 0.6396 63.96%
Estrogen receptor binding + 0.7922 79.22%
Androgen receptor binding + 0.7443 74.43%
Thyroid receptor binding + 0.5903 59.03%
Glucocorticoid receptor binding + 0.6444 64.44%
Aromatase binding + 0.5933 59.33%
PPAR gamma + 0.7551 75.51%
Honey bee toxicity - 0.7700 77.00%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5400 54.00%
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 99.38% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.34% 85.14%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 96.21% 97.64%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 95.82% 93.03%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.71% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 95.65% 90.17%
CHEMBL5103 Q969S8 Histone deacetylase 10 93.59% 90.08%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.53% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.41% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.81% 86.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.52% 99.23%
CHEMBL3384 Q16512 Protein kinase N1 90.53% 80.71%
CHEMBL3524 P56524 Histone deacetylase 4 89.86% 92.97%
CHEMBL5203 P33316 dUTP pyrophosphatase 88.99% 99.18%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 88.99% 93.00%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 87.02% 82.38%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.32% 95.89%
CHEMBL1978 P11511 Cytochrome P450 19A1 85.00% 91.76%
CHEMBL3401 O75469 Pregnane X receptor 83.48% 94.73%
CHEMBL1949 P62937 Cyclophilin A 82.01% 98.57%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 81.80% 98.33%
CHEMBL4447 Q9Y337 Kallikrein 5 81.60% 87.50%
CHEMBL2243 O00519 Anandamide amidohydrolase 80.89% 97.53%

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 9767977
LOTUS LTS0178510
wikiData Q105109792