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(3S,11S,14S,17S,20S)-11,17-dibenzyl-12,15-dimethyl-3-(2-methylpropyl)-14-propan-2-yl-4-oxa-1,9,12,15,18-pentazabicyclo[18.3.0]tricosane-2,5,10,13,16,19-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 0882665d-74a6-4d5c-9ebb-e74f05e4b5e2
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (3S,11S,14S,17S,20S)-11,17-dibenzyl-12,15-dimethyl-3-(2-methylpropyl)-14-propan-2-yl-4-oxa-1,9,12,15,18-pentazabicyclo[18.3.0]tricosane-2,5,10,13,16,19-hexone
SMILES (Canonical) CC(C)CC1C(=O)N2CCCC2C(=O)NC(C(=O)N(C(C(=O)N(C(C(=O)NCCCC(=O)O1)CC3=CC=CC=C3)C)C(C)C)C)CC4=CC=CC=C4
SMILES (Isomeric) CC(C)C[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)NCCCC(=O)O1)CC3=CC=CC=C3)C)C(C)C)C)CC4=CC=CC=C4
InChI InChI=1S/C40H55N5O7/c1-26(2)23-33-39(50)45-22-14-19-31(45)37(48)42-30(24-28-15-9-7-10-16-28)38(49)44(6)35(27(3)4)40(51)43(5)32(25-29-17-11-8-12-18-29)36(47)41-21-13-20-34(46)52-33/h7-12,15-18,26-27,30-33,35H,13-14,19-25H2,1-6H3,(H,41,47)(H,42,48)/t30-,31-,32-,33-,35-/m0/s1
InChI Key HCOTXJLNZFZNAB-DDRXXTSWSA-N
Popularity 39 references in papers

Physical and Chemical Properties

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Molecular Formula C40H55N5O7
Molecular Weight 717.90 g/mol
Exact Mass 717.41014911 g/mol
Topological Polar Surface Area (TPSA) 145.00 Ų
XlogP 5.00
Atomic LogP (AlogP) 3.13
H-Bond Acceptor 7
H-Bond Donor 2
Rotatable Bonds 7

Synonyms

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T987 B

2D Structure

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2D Structure of (3S,11S,14S,17S,20S)-11,17-dibenzyl-12,15-dimethyl-3-(2-methylpropyl)-14-propan-2-yl-4-oxa-1,9,12,15,18-pentazabicyclo[18.3.0]tricosane-2,5,10,13,16,19-hexone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7348 73.48%
Caco-2 - 0.8133 81.33%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Lysosomes 0.6221 62.21%
OATP2B1 inhibitior + 0.5690 56.90%
OATP1B1 inhibitior + 0.8415 84.15%
OATP1B3 inhibitior + 0.9223 92.23%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9516 95.16%
P-glycoprotein inhibitior + 0.8277 82.77%
P-glycoprotein substrate + 0.8231 82.31%
CYP3A4 substrate + 0.6935 69.35%
CYP2C9 substrate - 0.5779 57.79%
CYP2D6 substrate - 0.8150 81.50%
CYP3A4 inhibition - 0.7124 71.24%
CYP2C9 inhibition - 0.7021 70.21%
CYP2C19 inhibition - 0.6100 61.00%
CYP2D6 inhibition - 0.8903 89.03%
CYP1A2 inhibition - 0.9635 96.35%
CYP2C8 inhibition + 0.4942 49.42%
CYP inhibitory promiscuity - 0.9008 90.08%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.6128 61.28%
Eye corrosion - 0.9919 99.19%
Eye irritation - 0.9338 93.38%
Skin irritation - 0.7963 79.63%
Skin corrosion - 0.9301 93.01%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7620 76.20%
Micronuclear + 0.6700 67.00%
Hepatotoxicity + 0.6177 61.77%
skin sensitisation - 0.9093 90.93%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity - 0.7982 79.82%
Acute Oral Toxicity (c) III 0.6756 67.56%
Estrogen receptor binding + 0.8084 80.84%
Androgen receptor binding + 0.6446 64.46%
Thyroid receptor binding + 0.5865 58.65%
Glucocorticoid receptor binding + 0.7429 74.29%
Aromatase binding + 0.5861 58.61%
PPAR gamma + 0.7892 78.92%
Honey bee toxicity - 0.8120 81.20%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6600 66.00%
Fish aquatic toxicity + 0.9184 91.84%

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 99.92% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.67% 96.09%
CHEMBL3524 P56524 Histone deacetylase 4 96.64% 92.97%
CHEMBL5103 Q969S8 Histone deacetylase 10 94.79% 90.08%
CHEMBL333 P08253 Matrix metalloproteinase-2 94.69% 96.31%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.34% 95.56%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 94.02% 97.64%
CHEMBL226 P30542 Adenosine A1 receptor 93.41% 95.93%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.97% 85.14%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 91.93% 93.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.40% 97.25%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 91.34% 82.38%
CHEMBL204 P00734 Thrombin 91.22% 96.01%
CHEMBL1902 P62942 FK506-binding protein 1A 90.16% 97.05%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.13% 95.89%
CHEMBL4616 Q92847 Ghrelin receptor 85.19% 92.00%
CHEMBL3202 P48147 Prolyl endopeptidase 84.61% 90.65%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.06% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.93% 86.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.26% 99.23%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.23% 97.14%
CHEMBL255 P29275 Adenosine A2b receptor 83.22% 98.59%
CHEMBL3310 Q96DB2 Histone deacetylase 11 83.21% 88.56%
CHEMBL4588 P22894 Matrix metalloproteinase 8 83.03% 94.66%
CHEMBL228 P31645 Serotonin transporter 82.43% 95.51%
CHEMBL5203 P33316 dUTP pyrophosphatase 82.12% 99.18%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 80.93% 93.03%
CHEMBL264 Q9Y5N1 Histamine H3 receptor 80.90% 91.43%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 80.64% 90.93%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 80.59% 95.34%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.34% 89.00%
CHEMBL1978 P11511 Cytochrome P450 19A1 80.20% 91.76%

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 10876293
LOTUS LTS0275070
wikiData Q77520913