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(4R,5S,8S,11R,18R,19S,22S,25S)-25-benzyl-8-[(2S)-butan-2-yl]-4,11,18-trimethyl-22-propan-2-yl-3,17-dioxa-13,27-dithia-7,10,21,24,29,30,31,32-octazapentacyclo[24.2.1.12,5.112,15.116,19]dotriaconta-1(28),2(32),12(31),14,16(30),26(29)-hexaene-6,9,20,23-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 5a8151fc-d505-4d58-8698-9a2c8a43d203
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
IUPAC Name (4R,5S,8S,11R,18R,19S,22S,25S)-25-benzyl-8-[(2S)-butan-2-yl]-4,11,18-trimethyl-22-propan-2-yl-3,17-dioxa-13,27-dithia-7,10,21,24,29,30,31,32-octazapentacyclo[24.2.1.12,5.112,15.116,19]dotriaconta-1(28),2(32),12(31),14,16(30),26(29)-hexaene-6,9,20,23-tetrone
SMILES (Canonical) CCC(C)C1C(=O)NC(C2=NC(=CS2)C3=NC(C(O3)C)C(=O)NC(C(=O)NC(C4=NC(=CS4)C5=NC(C(O5)C)C(=O)N1)CC6=CC=CC=C6)C(C)C)C
SMILES (Isomeric) CC[C@H](C)[C@H]1C(=O)N[C@@H](C2=NC(=CS2)C3=N[C@@H]([C@H](O3)C)C(=O)N[C@H](C(=O)N[C@H](C4=NC(=CS4)C5=N[C@@H]([C@H](O5)C)C(=O)N1)CC6=CC=CC=C6)C(C)C)C
InChI InChI=1S/C37H46N8O6S2/c1-8-18(4)27-31(47)38-19(5)36-40-24(15-52-36)34-44-28(20(6)50-34)32(48)42-26(17(2)3)30(46)39-23(14-22-12-10-9-11-13-22)37-41-25(16-53-37)35-45-29(21(7)51-35)33(49)43-27/h9-13,15-21,23,26-29H,8,14H2,1-7H3,(H,38,47)(H,39,46)(H,42,48)(H,43,49)/t18-,19+,20+,21+,23-,26-,27-,28-,29-/m0/s1
InChI Key DRJVTLQXRKTYRY-WTYUSTNDSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C37H46N8O6S2
Molecular Weight 762.90 g/mol
Exact Mass 762.29817356 g/mol
Topological Polar Surface Area (TPSA) 242.00 Ų
XlogP 5.00
Atomic LogP (AlogP) 3.63
H-Bond Acceptor 12
H-Bond Donor 4
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (4R,5S,8S,11R,18R,19S,22S,25S)-25-benzyl-8-[(2S)-butan-2-yl]-4,11,18-trimethyl-22-propan-2-yl-3,17-dioxa-13,27-dithia-7,10,21,24,29,30,31,32-octazapentacyclo[24.2.1.12,5.112,15.116,19]dotriaconta-1(28),2(32),12(31),14,16(30),26(29)-hexaene-6,9,20,23-tetrone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9045 90.45%
Caco-2 - 0.8619 86.19%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.4450 44.50%
OATP2B1 inhibitior + 0.7169 71.69%
OATP1B1 inhibitior + 0.8445 84.45%
OATP1B3 inhibitior + 0.9362 93.62%
MATE1 inhibitior - 0.7600 76.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9517 95.17%
P-glycoprotein inhibitior + 0.7782 77.82%
P-glycoprotein substrate + 0.6433 64.33%
CYP3A4 substrate + 0.6208 62.08%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8755 87.55%
CYP3A4 inhibition - 0.6678 66.78%
CYP2C9 inhibition - 0.7280 72.80%
CYP2C19 inhibition - 0.6848 68.48%
CYP2D6 inhibition - 0.8902 89.02%
CYP1A2 inhibition - 0.7279 72.79%
CYP2C8 inhibition + 0.6417 64.17%
CYP inhibitory promiscuity - 0.6677 66.77%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7900 79.00%
Carcinogenicity (trinary) Non-required 0.6195 61.95%
Eye corrosion - 0.9869 98.69%
Eye irritation - 0.9219 92.19%
Skin irritation - 0.7754 77.54%
Skin corrosion - 0.9280 92.80%
Ames mutagenesis - 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7473 74.73%
Micronuclear + 0.7700 77.00%
Hepatotoxicity + 0.5302 53.02%
skin sensitisation - 0.8230 82.30%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.7250 72.50%
Nephrotoxicity - 0.7539 75.39%
Acute Oral Toxicity (c) III 0.5763 57.63%
Estrogen receptor binding + 0.7673 76.73%
Androgen receptor binding + 0.7624 76.24%
Thyroid receptor binding + 0.6142 61.42%
Glucocorticoid receptor binding + 0.6722 67.22%
Aromatase binding + 0.5483 54.83%
PPAR gamma + 0.7025 70.25%
Honey bee toxicity - 0.7829 78.29%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 0.9188 91.88%

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 97.99% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 96.77% 90.17%
CHEMBL1949 P62937 Cyclophilin A 93.60% 98.57%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.05% 86.33%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 91.12% 97.64%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.66% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.65% 95.56%
CHEMBL3401 O75469 Pregnane X receptor 89.11% 94.73%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.55% 99.23%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 88.07% 93.03%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 86.08% 95.50%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 85.53% 85.14%
CHEMBL1937 Q92769 Histone deacetylase 2 83.17% 94.75%
CHEMBL255 P29275 Adenosine A2b receptor 83.04% 98.59%
CHEMBL5103 Q969S8 Histone deacetylase 10 82.67% 90.08%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.01% 94.00%
CHEMBL226 P30542 Adenosine A1 receptor 80.81% 95.93%
CHEMBL3891 P07384 Calpain 1 80.70% 93.04%

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 163057240
LOTUS LTS0029498
wikiData Q104987447