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(2S,8S,11S,14R,21R)-14,21-bis[(2S)-butan-2-yl]-11-[(1R)-1-hydroxyethyl]-8-propan-2-yl-19,26-dithia-6,9,12,15,22,27,28-heptazatetracyclo[22.2.1.117,20.02,6]octacosa-1(27),17,20(28),24-tetraene-7,10,13,16,23-pentone

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 670aea36-4fb8-470c-8bc3-7cac543e9cf2
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
IUPAC Name (2S,8S,11S,14R,21R)-14,21-bis[(2S)-butan-2-yl]-11-[(1R)-1-hydroxyethyl]-8-propan-2-yl-19,26-dithia-6,9,12,15,22,27,28-heptazatetracyclo[22.2.1.117,20.02,6]octacosa-1(27),17,20(28),24-tetraene-7,10,13,16,23-pentone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C32H47N7O6S2/c1-8-16(5)23-28(43)38-25(18(7)40)29(44)35-22(15(3)4)32(45)39-12-10-11-21(39)30-33-19(13-46-30)27(42)37-24(17(6)9-2)31-34-20(14-47-31)26(41)36-23/h13-18,21-25,40H,8-12H2,1-7H3,(H,35,44)(H,36,41)(H,37,42)(H,38,43)/t16-,17-,18+,21-,22-,23+,24+,25-/m0/s1
InChI Key REMVVBALUHTLRM-MGMVWRAASA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C32H47N7O6S2
Molecular Weight 689.90 g/mol
Exact Mass 689.30292459 g/mol
Topological Polar Surface Area (TPSA) 239.00 Ų
XlogP 4.20
Atomic LogP (AlogP) 2.94
H-Bond Acceptor 10
H-Bond Donor 5
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S,8S,11S,14R,21R)-14,21-bis[(2S)-butan-2-yl]-11-[(1R)-1-hydroxyethyl]-8-propan-2-yl-19,26-dithia-6,9,12,15,22,27,28-heptazatetracyclo[22.2.1.117,20.02,6]octacosa-1(27),17,20(28),24-tetraene-7,10,13,16,23-pentone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6443 64.43%
Caco-2 - 0.8512 85.12%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.6088 60.88%
OATP2B1 inhibitior + 0.5648 56.48%
OATP1B1 inhibitior + 0.8678 86.78%
OATP1B3 inhibitior + 0.9272 92.72%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior - 0.4717 47.17%
P-glycoprotein inhibitior + 0.7475 74.75%
P-glycoprotein substrate + 0.6824 68.24%
CYP3A4 substrate + 0.6081 60.81%
CYP2C9 substrate - 0.5997 59.97%
CYP2D6 substrate - 0.8404 84.04%
CYP3A4 inhibition - 0.9105 91.05%
CYP2C9 inhibition - 0.8199 81.99%
CYP2C19 inhibition - 0.7970 79.70%
CYP2D6 inhibition - 0.9007 90.07%
CYP1A2 inhibition - 0.8196 81.96%
CYP2C8 inhibition - 0.7548 75.48%
CYP inhibitory promiscuity - 0.9375 93.75%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.8100 81.00%
Carcinogenicity (trinary) Non-required 0.6371 63.71%
Eye corrosion - 0.9878 98.78%
Eye irritation - 0.9262 92.62%
Skin irritation - 0.7693 76.93%
Skin corrosion - 0.9214 92.14%
Ames mutagenesis - 0.5754 57.54%
Human Ether-a-go-go-Related Gene inhibition - 0.3719 37.19%
Micronuclear + 0.8000 80.00%
Hepatotoxicity + 0.6517 65.17%
skin sensitisation - 0.8572 85.72%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity - 0.7023 70.23%
Acute Oral Toxicity (c) III 0.6297 62.97%
Estrogen receptor binding + 0.7729 77.29%
Androgen receptor binding + 0.6668 66.68%
Thyroid receptor binding + 0.5618 56.18%
Glucocorticoid receptor binding + 0.6241 62.41%
Aromatase binding + 0.6889 68.89%
PPAR gamma + 0.6647 66.47%
Honey bee toxicity - 0.8894 88.94%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.7200 72.00%
Fish aquatic toxicity + 0.8933 89.33%

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 99.41% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.63% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.63% 85.14%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 96.73% 93.03%
CHEMBL5103 Q969S8 Histone deacetylase 10 96.26% 90.08%
CHEMBL1937 Q92769 Histone deacetylase 2 94.73% 94.75%
CHEMBL2094135 Q96BI3 Gamma-secretase 92.76% 98.05%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 90.89% 90.71%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.59% 99.23%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.16% 97.25%
CHEMBL213 P08588 Beta-1 adrenergic receptor 88.36% 95.56%
CHEMBL2443 P49862 Kallikrein 7 87.65% 94.00%
CHEMBL3384 Q16512 Protein kinase N1 87.52% 80.71%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.48% 97.09%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 87.36% 98.33%
CHEMBL3310 Q96DB2 Histone deacetylase 11 86.53% 88.56%
CHEMBL221 P23219 Cyclooxygenase-1 85.88% 90.17%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 85.30% 97.64%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 85.11% 93.00%
CHEMBL5203 P33316 dUTP pyrophosphatase 84.81% 99.18%
CHEMBL3691 Q13822 Autotaxin 84.36% 96.39%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.66% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.15% 94.45%
CHEMBL226 P30542 Adenosine A1 receptor 82.82% 95.93%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.31% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.86% 95.89%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.85% 96.90%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.38% 94.00%
CHEMBL4208 P20618 Proteasome component C5 80.31% 90.00%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 80.15% 82.38%

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 163105799
LOTUS LTS0198973
wikiData Q105234960